----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:12:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.124364850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.539958150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.109404100000001 Atomic positions (fractional): *1 Se 0.50000000000000 0.50000000000000 0.91077330837935 78.960 2 Se 0.00000000000000 0.00000000000000 0.08922669162065 78.960 *3 I 0.00000000000000 0.00000000000000 0.64276036592594 126.904 4 I 0.50000000000000 0.50000000000000 0.35723963407406 126.904 *5 Er 0.50000000000000 0.00000000000000 0.87958358791827 167.259 6 Er 0.00000000000000 0.50000000000000 0.12041641208173 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.124364850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.539958150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.109404100000001 Atomic positions (fractional): *1 Se 0.50000000000000 0.50000000000000 0.91077330837935 78.960 > 1 2 Se 0.00000000000000 0.00000000000000 0.08922669162065 78.960 > 2 *3 I 0.00000000000000 0.00000000000000 0.64276036592594 126.904 > 3 4 I 0.50000000000000 0.50000000000000 0.35723963407406 126.904 > 4 *5 Er 0.50000000000000 0.00000000000000 0.87958358791827 167.259 > 5 6 Er 0.00000000000000 0.50000000000000 0.12041641208173 167.259 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.497459400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.619874450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.218808200000002 Atomic positions (fractional): *1 Se 0.12500000000000 0.16666666666667 0.45538665418967 78.960 > 1 2 Se 0.37500000000000 0.16666666666667 0.45538665418967 78.960 > 1 3 Se 0.62500000000000 0.16666666666667 0.45538665418967 78.960 > 1 4 Se 0.87500000000000 0.16666666666667 0.45538665418967 78.960 > 1 5 Se 0.12500000000000 0.50000000000000 0.45538665418967 78.960 > 1 6 Se 0.37500000000000 0.50000000000000 0.45538665418967 78.960 > 1 7 Se 0.62500000000000 0.50000000000000 0.45538665418967 78.960 > 1 8 Se 0.87500000000000 0.50000000000000 0.45538665418967 78.960 > 1 9 Se 0.12500000000000 0.83333333333333 0.45538665418967 78.960 > 1 10 Se 0.37500000000000 0.83333333333333 0.45538665418967 78.960 > 1 11 Se 0.62500000000000 0.83333333333333 0.45538665418967 78.960 > 1 12 Se 0.87500000000000 0.83333333333333 0.45538665418967 78.960 > 1 13 Se 0.12500000000000 0.16666666666667 0.95538665418967 78.960 > 1 14 Se 0.37500000000000 0.16666666666667 0.95538665418967 78.960 > 1 15 Se 0.62500000000000 0.16666666666667 0.95538665418967 78.960 > 1 16 Se 0.87500000000000 0.16666666666667 0.95538665418967 78.960 > 1 17 Se 0.12500000000000 0.50000000000000 0.95538665418967 78.960 > 1 18 Se 0.37500000000000 0.50000000000000 0.95538665418967 78.960 > 1 19 Se 0.62500000000000 0.50000000000000 0.95538665418967 78.960 > 1 20 Se 0.87500000000000 0.50000000000000 0.95538665418967 78.960 > 1 21 Se 0.12500000000000 0.83333333333333 0.95538665418967 78.960 > 1 22 Se 0.37500000000000 0.83333333333333 0.95538665418967 78.960 > 1 23 Se 0.62500000000000 0.83333333333333 0.95538665418967 78.960 > 1 24 Se 0.87500000000000 0.83333333333333 0.95538665418967 78.960 > 1 25 Se 0.00000000000000 0.00000000000000 0.04461334581033 78.960 > 2 26 Se 0.25000000000000 0.00000000000000 0.04461334581033 78.960 > 2 27 Se 0.50000000000000 0.00000000000000 0.04461334581033 78.960 > 2 28 Se 0.75000000000000 0.00000000000000 0.04461334581033 78.960 > 2 29 Se 0.00000000000000 0.33333333333333 0.04461334581033 78.960 > 2 30 Se 0.25000000000000 0.33333333333333 0.04461334581033 78.960 > 2 31 Se 0.50000000000000 0.33333333333333 0.04461334581033 78.960 > 2 32 Se 0.75000000000000 0.33333333333333 0.04461334581033 78.960 > 2 33 Se 0.00000000000000 0.66666666666667 0.04461334581033 78.960 > 2 34 Se 0.25000000000000 0.66666666666667 0.04461334581033 78.960 > 2 35 Se 0.50000000000000 0.66666666666667 0.04461334581033 78.960 > 2 36 Se 0.75000000000000 0.66666666666667 0.04461334581033 78.960 > 2 37 Se 0.00000000000000 0.00000000000000 0.54461334581033 78.960 > 2 38 Se 0.25000000000000 0.00000000000000 0.54461334581033 78.960 > 2 39 Se 0.50000000000000 0.00000000000000 0.54461334581033 78.960 > 2 40 Se 0.75000000000000 0.00000000000000 0.54461334581033 78.960 > 2 41 Se 0.00000000000000 0.33333333333333 0.54461334581033 78.960 > 2 42 Se 0.25000000000000 0.33333333333333 0.54461334581033 78.960 > 2 43 Se 0.50000000000000 0.33333333333333 0.54461334581033 78.960 > 2 44 Se 0.75000000000000 0.33333333333333 0.54461334581033 78.960 > 2 45 Se 0.00000000000000 0.66666666666667 0.54461334581033 78.960 > 2 46 Se 0.25000000000000 0.66666666666667 0.54461334581033 78.960 > 2 47 Se 0.50000000000000 0.66666666666667 0.54461334581033 78.960 > 2 48 Se 0.75000000000000 0.66666666666667 0.54461334581033 78.960 > 2 *49 I 0.00000000000000 0.00000000000000 0.32138018296297 126.904 > 3 50 I 0.25000000000000 0.00000000000000 0.32138018296297 126.904 > 3 51 I 0.50000000000000 0.00000000000000 0.32138018296297 126.904 > 3 52 I 0.75000000000000 0.00000000000000 0.32138018296297 126.904 > 3 53 I 0.00000000000000 0.33333333333333 0.32138018296297 126.904 > 3 54 I 0.25000000000000 0.33333333333333 0.32138018296297 126.904 > 3 55 I 0.50000000000000 0.33333333333333 0.32138018296297 126.904 > 3 56 I 0.75000000000000 0.33333333333333 0.32138018296297 126.904 > 3 57 I 0.00000000000000 0.66666666666667 0.32138018296297 126.904 > 3 58 I 0.25000000000000 0.66666666666667 0.32138018296297 126.904 > 3 59 I 0.50000000000000 0.66666666666667 0.32138018296297 126.904 > 3 60 I 0.75000000000000 0.66666666666667 0.32138018296297 126.904 > 3 61 I 0.00000000000000 0.00000000000000 0.82138018296297 126.904 > 3 62 I 0.25000000000000 0.00000000000000 0.82138018296297 126.904 > 3 63 I 0.50000000000000 0.00000000000000 0.82138018296297 126.904 > 3 64 I 0.75000000000000 0.00000000000000 0.82138018296297 126.904 > 3 65 I 0.00000000000000 0.33333333333333 0.82138018296297 126.904 > 3 66 I 0.25000000000000 0.33333333333333 0.82138018296297 126.904 > 3 67 I 0.50000000000000 0.33333333333333 0.82138018296297 126.904 > 3 68 I 0.75000000000000 0.33333333333333 0.82138018296297 126.904 > 3 69 I 0.00000000000000 0.66666666666667 0.82138018296297 126.904 > 3 70 I 0.25000000000000 0.66666666666667 0.82138018296297 126.904 > 3 71 I 0.50000000000000 0.66666666666667 0.82138018296297 126.904 > 3 72 I 0.75000000000000 0.66666666666667 0.82138018296297 126.904 > 3 73 I 0.12500000000000 0.16666666666667 0.17861981703703 126.904 > 4 74 I 0.37500000000000 0.16666666666667 0.17861981703703 126.904 > 4 75 I 0.62500000000000 0.16666666666667 0.17861981703703 126.904 > 4 76 I 0.87500000000000 0.16666666666667 0.17861981703703 126.904 > 4 77 I 0.12500000000000 0.50000000000000 0.17861981703703 126.904 > 4 78 I 0.37500000000000 0.50000000000000 0.17861981703703 126.904 > 4 79 I 0.62500000000000 0.50000000000000 0.17861981703703 126.904 > 4 80 I 0.87500000000000 0.50000000000000 0.17861981703703 126.904 > 4 81 I 0.12500000000000 0.83333333333333 0.17861981703703 126.904 > 4 82 I 0.37500000000000 0.83333333333333 0.17861981703703 126.904 > 4 83 I 0.62500000000000 0.83333333333333 0.17861981703703 126.904 > 4 84 I 0.87500000000000 0.83333333333333 0.17861981703703 126.904 > 4 85 I 0.12500000000000 0.16666666666667 0.67861981703703 126.904 > 4 86 I 0.37500000000000 0.16666666666667 0.67861981703703 126.904 > 4 87 I 0.62500000000000 0.16666666666667 0.67861981703703 126.904 > 4 88 I 0.87500000000000 0.16666666666667 0.67861981703703 126.904 > 4 89 I 0.12500000000000 0.50000000000000 0.67861981703703 126.904 > 4 90 I 0.37500000000000 0.50000000000000 0.67861981703703 126.904 > 4 91 I 0.62500000000000 0.50000000000000 0.67861981703703 126.904 > 4 92 I 0.87500000000000 0.50000000000000 0.67861981703703 126.904 > 4 93 I 0.12500000000000 0.83333333333333 0.67861981703703 126.904 > 4 94 I 0.37500000000000 0.83333333333333 0.67861981703703 126.904 > 4 95 I 0.62500000000000 0.83333333333333 0.67861981703703 126.904 > 4 96 I 0.87500000000000 0.83333333333333 0.67861981703703 126.904 > 4 *97 Er 0.12500000000000 0.00000000000000 0.43979179395914 167.259 > 5 98 Er 0.37500000000000 0.00000000000000 0.43979179395914 167.259 > 5 99 Er 0.62500000000000 0.00000000000000 0.43979179395914 167.259 > 5 100 Er 0.87500000000000 0.00000000000000 0.43979179395914 167.259 > 5 101 Er 0.12500000000000 0.33333333333333 0.43979179395914 167.259 > 5 102 Er 0.37500000000000 0.33333333333333 0.43979179395914 167.259 > 5 103 Er 0.62500000000000 0.33333333333333 0.43979179395914 167.259 > 5 104 Er 0.87500000000000 0.33333333333333 0.43979179395914 167.259 > 5 105 Er 0.12500000000000 0.66666666666667 0.43979179395914 167.259 > 5 106 Er 0.37500000000000 0.66666666666667 0.43979179395914 167.259 > 5 107 Er 0.62500000000000 0.66666666666667 0.43979179395914 167.259 > 5 108 Er 0.87500000000000 0.66666666666667 0.43979179395914 167.259 > 5 109 Er 0.12500000000000 0.00000000000000 0.93979179395914 167.259 > 5 110 Er 0.37500000000000 0.00000000000000 0.93979179395914 167.259 > 5 111 Er 0.62500000000000 0.00000000000000 0.93979179395914 167.259 > 5 112 Er 0.87500000000000 0.00000000000000 0.93979179395914 167.259 > 5 113 Er 0.12500000000000 0.33333333333333 0.93979179395914 167.259 > 5 114 Er 0.37500000000000 0.33333333333333 0.93979179395914 167.259 > 5 115 Er 0.62500000000000 0.33333333333333 0.93979179395914 167.259 > 5 116 Er 0.87500000000000 0.33333333333333 0.93979179395914 167.259 > 5 117 Er 0.12500000000000 0.66666666666667 0.93979179395914 167.259 > 5 118 Er 0.37500000000000 0.66666666666667 0.93979179395914 167.259 > 5 119 Er 0.62500000000000 0.66666666666667 0.93979179395914 167.259 > 5 120 Er 0.87500000000000 0.66666666666667 0.93979179395914 167.259 > 5 121 Er 0.00000000000000 0.16666666666667 0.06020820604086 167.259 > 6 122 Er 0.25000000000000 0.16666666666667 0.06020820604086 167.259 > 6 123 Er 0.50000000000000 0.16666666666667 0.06020820604086 167.259 > 6 124 Er 0.75000000000000 0.16666666666667 0.06020820604086 167.259 > 6 125 Er 0.00000000000000 0.50000000000000 0.06020820604086 167.259 > 6 126 Er 0.25000000000000 0.50000000000000 0.06020820604086 167.259 > 6 127 Er 0.50000000000000 0.50000000000000 0.06020820604086 167.259 > 6 128 Er 0.75000000000000 0.50000000000000 0.06020820604086 167.259 > 6 129 Er 0.00000000000000 0.83333333333333 0.06020820604086 167.259 > 6 130 Er 0.25000000000000 0.83333333333333 0.06020820604086 167.259 > 6 131 Er 0.50000000000000 0.83333333333333 0.06020820604086 167.259 > 6 132 Er 0.75000000000000 0.83333333333333 0.06020820604086 167.259 > 6 133 Er 0.00000000000000 0.16666666666667 0.56020820604086 167.259 > 6 134 Er 0.25000000000000 0.16666666666667 0.56020820604086 167.259 > 6 135 Er 0.50000000000000 0.16666666666667 0.56020820604086 167.259 > 6 136 Er 0.75000000000000 0.16666666666667 0.56020820604086 167.259 > 6 137 Er 0.00000000000000 0.50000000000000 0.56020820604086 167.259 > 6 138 Er 0.25000000000000 0.50000000000000 0.56020820604086 167.259 > 6 139 Er 0.50000000000000 0.50000000000000 0.56020820604086 167.259 > 6 140 Er 0.75000000000000 0.50000000000000 0.56020820604086 167.259 > 6 141 Er 0.00000000000000 0.83333333333333 0.56020820604086 167.259 > 6 142 Er 0.25000000000000 0.83333333333333 0.56020820604086 167.259 > 6 143 Er 0.50000000000000 0.83333333333333 0.56020820604086 167.259 > 6 144 Er 0.75000000000000 0.83333333333333 0.56020820604086 167.259 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4120674 0.0000000 0.0000000 0.0000000 5.9638285 0.0000000 0.0000000 0.0000000 4.4739399 -------------------------- Born effective charges -------------------------- 1 Se -2.3614014 0.0000000 0.0000000 0.0000000 -3.8393654 0.0000000 0.0000000 0.0000000 -1.1286972 2 Se -2.3614014 0.0000000 0.0000000 0.0000000 -3.8393654 0.0000000 0.0000000 0.0000000 -1.1286972 3 I -2.0750298 0.0000000 0.0000000 0.0000000 -0.5020583 0.0000000 0.0000000 0.0000000 -1.1756171 4 I -2.0750298 0.0000000 0.0000000 0.0000000 -0.5020583 0.0000000 0.0000000 0.0000000 -1.1756171 5 Er 4.4364312 0.0000000 0.0000000 0.0000000 4.3414237 0.0000000 0.0000000 0.0000000 2.3043143 6 Er 4.4364312 0.0000000 0.0000000 0.0000000 4.3414237 0.0000000 0.0000000 0.0000000 2.3043143 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 612 Number of blocks in projector: 612 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (612, 603), data: False |-- (54, 54), data: True |-- (90, 90), data: True |-- (108, 108), data: True |-- (120, 117), data: True |-- (120, 117), data: True |-- (120, 117), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.034 Solver_block: 100 / 160 - Time: 1.118 Solver_block: 160 / 160 - Time: 0.504 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.797 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 4500/4500 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 612 Number of blocks in projector: 612 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (612, 603), data: False |-- (54, 54), data: True |-- (90, 90), data: True |-- (108, 108), data: True |-- (120, 117), data: True |-- (120, 117), data: True |-- (120, 117), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:13:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:13:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.124364850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.539958150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.109404100000001 Atomic positions (fractional): 1 Se 0.50000000000000 0.50000000000000 0.91077330837935 78.960 2 Se 0.00000000000000 0.00000000000000 0.08922669162065 78.960 3 I 0.00000000000000 0.00000000000000 0.64276036592594 126.904 4 I 0.50000000000000 0.50000000000000 0.35723963407406 126.904 5 Er 0.50000000000000 0.00000000000000 0.87958358791827 167.259 6 Er 0.00000000000000 0.50000000000000 0.12041641208173 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.497459400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.619874450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.218808200000002 Atomic positions (fractional): 1 Se 0.12500000000000 0.16666666666667 0.45538665418967 78.960 > 1 2 Se 0.37500000000000 0.16666666666667 0.45538665418967 78.960 > 1 3 Se 0.62500000000000 0.16666666666667 0.45538665418967 78.960 > 1 4 Se 0.87500000000000 0.16666666666667 0.45538665418967 78.960 > 1 5 Se 0.12500000000000 0.50000000000000 0.45538665418967 78.960 > 1 6 Se 0.37500000000000 0.50000000000000 0.45538665418967 78.960 > 1 7 Se 0.62500000000000 0.50000000000000 0.45538665418967 78.960 > 1 8 Se 0.87500000000000 0.50000000000000 0.45538665418967 78.960 > 1 9 Se 0.12500000000000 0.83333333333333 0.45538665418967 78.960 > 1 10 Se 0.37500000000000 0.83333333333333 0.45538665418967 78.960 > 1 11 Se 0.62500000000000 0.83333333333333 0.45538665418967 78.960 > 1 12 Se 0.87500000000000 0.83333333333333 0.45538665418967 78.960 > 1 13 Se 0.12500000000000 0.16666666666667 0.95538665418967 78.960 > 1 14 Se 0.37500000000000 0.16666666666667 0.95538665418967 78.960 > 1 15 Se 0.62500000000000 0.16666666666667 0.95538665418967 78.960 > 1 16 Se 0.87500000000000 0.16666666666667 0.95538665418967 78.960 > 1 17 Se 0.12500000000000 0.50000000000000 0.95538665418967 78.960 > 1 18 Se 0.37500000000000 0.50000000000000 0.95538665418967 78.960 > 1 19 Se 0.62500000000000 0.50000000000000 0.95538665418967 78.960 > 1 20 Se 0.87500000000000 0.50000000000000 0.95538665418967 78.960 > 1 21 Se 0.12500000000000 0.83333333333333 0.95538665418967 78.960 > 1 22 Se 0.37500000000000 0.83333333333333 0.95538665418967 78.960 > 1 23 Se 0.62500000000000 0.83333333333333 0.95538665418967 78.960 > 1 24 Se 0.87500000000000 0.83333333333333 0.95538665418967 78.960 > 1 25 Se 0.00000000000000 0.00000000000000 0.04461334581033 78.960 > 25 26 Se 0.25000000000000 0.00000000000000 0.04461334581033 78.960 > 25 27 Se 0.50000000000000 0.00000000000000 0.04461334581033 78.960 > 25 28 Se 0.75000000000000 0.00000000000000 0.04461334581033 78.960 > 25 29 Se 0.00000000000000 0.33333333333333 0.04461334581033 78.960 > 25 30 Se 0.25000000000000 0.33333333333333 0.04461334581033 78.960 > 25 31 Se 0.50000000000000 0.33333333333333 0.04461334581033 78.960 > 25 32 Se 0.75000000000000 0.33333333333333 0.04461334581033 78.960 > 25 33 Se 0.00000000000000 0.66666666666667 0.04461334581033 78.960 > 25 34 Se 0.25000000000000 0.66666666666667 0.04461334581033 78.960 > 25 35 Se 0.50000000000000 0.66666666666667 0.04461334581033 78.960 > 25 36 Se 0.75000000000000 0.66666666666667 0.04461334581033 78.960 > 25 37 Se 0.00000000000000 0.00000000000000 0.54461334581033 78.960 > 25 38 Se 0.25000000000000 0.00000000000000 0.54461334581033 78.960 > 25 39 Se 0.50000000000000 0.00000000000000 0.54461334581033 78.960 > 25 40 Se 0.75000000000000 0.00000000000000 0.54461334581033 78.960 > 25 41 Se 0.00000000000000 0.33333333333333 0.54461334581033 78.960 > 25 42 Se 0.25000000000000 0.33333333333333 0.54461334581033 78.960 > 25 43 Se 0.50000000000000 0.33333333333333 0.54461334581033 78.960 > 25 44 Se 0.75000000000000 0.33333333333333 0.54461334581033 78.960 > 25 45 Se 0.00000000000000 0.66666666666667 0.54461334581033 78.960 > 25 46 Se 0.25000000000000 0.66666666666667 0.54461334581033 78.960 > 25 47 Se 0.50000000000000 0.66666666666667 0.54461334581033 78.960 > 25 48 Se 0.75000000000000 0.66666666666667 0.54461334581033 78.960 > 25 49 I 0.00000000000000 0.00000000000000 0.32138018296297 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.32138018296297 126.904 > 49 51 I 0.50000000000000 0.00000000000000 0.32138018296297 126.904 > 49 52 I 0.75000000000000 0.00000000000000 0.32138018296297 126.904 > 49 53 I 0.00000000000000 0.33333333333333 0.32138018296297 126.904 > 49 54 I 0.25000000000000 0.33333333333333 0.32138018296297 126.904 > 49 55 I 0.50000000000000 0.33333333333333 0.32138018296297 126.904 > 49 56 I 0.75000000000000 0.33333333333333 0.32138018296297 126.904 > 49 57 I 0.00000000000000 0.66666666666667 0.32138018296297 126.904 > 49 58 I 0.25000000000000 0.66666666666667 0.32138018296297 126.904 > 49 59 I 0.50000000000000 0.66666666666667 0.32138018296297 126.904 > 49 60 I 0.75000000000000 0.66666666666667 0.32138018296297 126.904 > 49 61 I 0.00000000000000 0.00000000000000 0.82138018296297 126.904 > 49 62 I 0.25000000000000 0.00000000000000 0.82138018296297 126.904 > 49 63 I 0.50000000000000 0.00000000000000 0.82138018296297 126.904 > 49 64 I 0.75000000000000 0.00000000000000 0.82138018296297 126.904 > 49 65 I 0.00000000000000 0.33333333333333 0.82138018296297 126.904 > 49 66 I 0.25000000000000 0.33333333333333 0.82138018296297 126.904 > 49 67 I 0.50000000000000 0.33333333333333 0.82138018296297 126.904 > 49 68 I 0.75000000000000 0.33333333333333 0.82138018296297 126.904 > 49 69 I 0.00000000000000 0.66666666666667 0.82138018296297 126.904 > 49 70 I 0.25000000000000 0.66666666666667 0.82138018296297 126.904 > 49 71 I 0.50000000000000 0.66666666666667 0.82138018296297 126.904 > 49 72 I 0.75000000000000 0.66666666666667 0.82138018296297 126.904 > 49 73 I 0.12500000000000 0.16666666666667 0.17861981703703 126.904 > 73 74 I 0.37500000000000 0.16666666666667 0.17861981703703 126.904 > 73 75 I 0.62500000000000 0.16666666666667 0.17861981703703 126.904 > 73 76 I 0.87500000000000 0.16666666666667 0.17861981703703 126.904 > 73 77 I 0.12500000000000 0.50000000000000 0.17861981703703 126.904 > 73 78 I 0.37500000000000 0.50000000000000 0.17861981703703 126.904 > 73 79 I 0.62500000000000 0.50000000000000 0.17861981703703 126.904 > 73 80 I 0.87500000000000 0.50000000000000 0.17861981703703 126.904 > 73 81 I 0.12500000000000 0.83333333333333 0.17861981703703 126.904 > 73 82 I 0.37500000000000 0.83333333333333 0.17861981703703 126.904 > 73 83 I 0.62500000000000 0.83333333333333 0.17861981703703 126.904 > 73 84 I 0.87500000000000 0.83333333333333 0.17861981703703 126.904 > 73 85 I 0.12500000000000 0.16666666666667 0.67861981703703 126.904 > 73 86 I 0.37500000000000 0.16666666666667 0.67861981703703 126.904 > 73 87 I 0.62500000000000 0.16666666666667 0.67861981703703 126.904 > 73 88 I 0.87500000000000 0.16666666666667 0.67861981703703 126.904 > 73 89 I 0.12500000000000 0.50000000000000 0.67861981703703 126.904 > 73 90 I 0.37500000000000 0.50000000000000 0.67861981703703 126.904 > 73 91 I 0.62500000000000 0.50000000000000 0.67861981703703 126.904 > 73 92 I 0.87500000000000 0.50000000000000 0.67861981703703 126.904 > 73 93 I 0.12500000000000 0.83333333333333 0.67861981703703 126.904 > 73 94 I 0.37500000000000 0.83333333333333 0.67861981703703 126.904 > 73 95 I 0.62500000000000 0.83333333333333 0.67861981703703 126.904 > 73 96 I 0.87500000000000 0.83333333333333 0.67861981703703 126.904 > 73 97 Er 0.12500000000000 0.00000000000000 0.43979179395914 167.259 > 97 98 Er 0.37500000000000 0.00000000000000 0.43979179395914 167.259 > 97 99 Er 0.62500000000000 0.00000000000000 0.43979179395914 167.259 > 97 100 Er 0.87500000000000 0.00000000000000 0.43979179395914 167.259 > 97 101 Er 0.12500000000000 0.33333333333333 0.43979179395914 167.259 > 97 102 Er 0.37500000000000 0.33333333333333 0.43979179395914 167.259 > 97 103 Er 0.62500000000000 0.33333333333333 0.43979179395914 167.259 > 97 104 Er 0.87500000000000 0.33333333333333 0.43979179395914 167.259 > 97 105 Er 0.12500000000000 0.66666666666667 0.43979179395914 167.259 > 97 106 Er 0.37500000000000 0.66666666666667 0.43979179395914 167.259 > 97 107 Er 0.62500000000000 0.66666666666667 0.43979179395914 167.259 > 97 108 Er 0.87500000000000 0.66666666666667 0.43979179395914 167.259 > 97 109 Er 0.12500000000000 0.00000000000000 0.93979179395914 167.259 > 97 110 Er 0.37500000000000 0.00000000000000 0.93979179395914 167.259 > 97 111 Er 0.62500000000000 0.00000000000000 0.93979179395914 167.259 > 97 112 Er 0.87500000000000 0.00000000000000 0.93979179395914 167.259 > 97 113 Er 0.12500000000000 0.33333333333333 0.93979179395914 167.259 > 97 114 Er 0.37500000000000 0.33333333333333 0.93979179395914 167.259 > 97 115 Er 0.62500000000000 0.33333333333333 0.93979179395914 167.259 > 97 116 Er 0.87500000000000 0.33333333333333 0.93979179395914 167.259 > 97 117 Er 0.12500000000000 0.66666666666667 0.93979179395914 167.259 > 97 118 Er 0.37500000000000 0.66666666666667 0.93979179395914 167.259 > 97 119 Er 0.62500000000000 0.66666666666667 0.93979179395914 167.259 > 97 120 Er 0.87500000000000 0.66666666666667 0.93979179395914 167.259 > 97 121 Er 0.00000000000000 0.16666666666667 0.06020820604086 167.259 > 121 122 Er 0.25000000000000 0.16666666666667 0.06020820604086 167.259 > 121 123 Er 0.50000000000000 0.16666666666667 0.06020820604086 167.259 > 121 124 Er 0.75000000000000 0.16666666666667 0.06020820604086 167.259 > 121 125 Er 0.00000000000000 0.50000000000000 0.06020820604086 167.259 > 121 126 Er 0.25000000000000 0.50000000000000 0.06020820604086 167.259 > 121 127 Er 0.50000000000000 0.50000000000000 0.06020820604086 167.259 > 121 128 Er 0.75000000000000 0.50000000000000 0.06020820604086 167.259 > 121 129 Er 0.00000000000000 0.83333333333333 0.06020820604086 167.259 > 121 130 Er 0.25000000000000 0.83333333333333 0.06020820604086 167.259 > 121 131 Er 0.50000000000000 0.83333333333333 0.06020820604086 167.259 > 121 132 Er 0.75000000000000 0.83333333333333 0.06020820604086 167.259 > 121 133 Er 0.00000000000000 0.16666666666667 0.56020820604086 167.259 > 121 134 Er 0.25000000000000 0.16666666666667 0.56020820604086 167.259 > 121 135 Er 0.50000000000000 0.16666666666667 0.56020820604086 167.259 > 121 136 Er 0.75000000000000 0.16666666666667 0.56020820604086 167.259 > 121 137 Er 0.00000000000000 0.50000000000000 0.56020820604086 167.259 > 121 138 Er 0.25000000000000 0.50000000000000 0.56020820604086 167.259 > 121 139 Er 0.50000000000000 0.50000000000000 0.56020820604086 167.259 > 121 140 Er 0.75000000000000 0.50000000000000 0.56020820604086 167.259 > 121 141 Er 0.00000000000000 0.83333333333333 0.56020820604086 167.259 > 121 142 Er 0.25000000000000 0.83333333333333 0.56020820604086 167.259 > 121 143 Er 0.50000000000000 0.83333333333333 0.56020820604086 167.259 > 121 144 Er 0.75000000000000 0.83333333333333 0.56020820604086 167.259 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4120674 0.0000000 0.0000000 0.0000000 5.9638285 0.0000000 0.0000000 0.0000000 4.4739399 -------------------------- Born effective charges -------------------------- 1 Se -2.3614014 0.0000000 0.0000000 0.0000000 -3.8393654 0.0000000 0.0000000 0.0000000 -1.1286972 2 Se -2.3614014 0.0000000 0.0000000 0.0000000 -3.8393654 0.0000000 0.0000000 0.0000000 -1.1286972 3 I -2.0750298 0.0000000 0.0000000 0.0000000 -0.5020583 0.0000000 0.0000000 0.0000000 -1.1756171 4 I -2.0750298 0.0000000 0.0000000 0.0000000 -0.5020583 0.0000000 0.0000000 0.0000000 -1.1756171 5 Er 4.4364312 0.0000000 0.0000000 0.0000000 4.3414237 0.0000000 0.0000000 0.0000000 2.3043143 6 Er 4.4364312 0.0000000 0.0000000 0.0000000 4.3414237 0.0000000 0.0000000 0.0000000 2.3043143 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:13:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:13:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.124364850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.539958150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.109404100000001 Atomic positions (fractional): 1 Se 0.50000000000000 0.50000000000000 0.91077330837935 78.960 2 Se 0.00000000000000 0.00000000000000 0.08922669162065 78.960 3 I 0.00000000000000 0.00000000000000 0.64276036592594 126.904 4 I 0.50000000000000 0.50000000000000 0.35723963407406 126.904 5 Er 0.50000000000000 0.00000000000000 0.87958358791827 167.259 6 Er 0.00000000000000 0.50000000000000 0.12041641208173 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.497459400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.619874450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.218808200000002 Atomic positions (fractional): 1 Se 0.12500000000000 0.16666666666667 0.45538665418967 78.960 > 1 2 Se 0.37500000000000 0.16666666666667 0.45538665418967 78.960 > 1 3 Se 0.62500000000000 0.16666666666667 0.45538665418967 78.960 > 1 4 Se 0.87500000000000 0.16666666666667 0.45538665418967 78.960 > 1 5 Se 0.12500000000000 0.50000000000000 0.45538665418967 78.960 > 1 6 Se 0.37500000000000 0.50000000000000 0.45538665418967 78.960 > 1 7 Se 0.62500000000000 0.50000000000000 0.45538665418967 78.960 > 1 8 Se 0.87500000000000 0.50000000000000 0.45538665418967 78.960 > 1 9 Se 0.12500000000000 0.83333333333333 0.45538665418967 78.960 > 1 10 Se 0.37500000000000 0.83333333333333 0.45538665418967 78.960 > 1 11 Se 0.62500000000000 0.83333333333333 0.45538665418967 78.960 > 1 12 Se 0.87500000000000 0.83333333333333 0.45538665418967 78.960 > 1 13 Se 0.12500000000000 0.16666666666667 0.95538665418967 78.960 > 1 14 Se 0.37500000000000 0.16666666666667 0.95538665418967 78.960 > 1 15 Se 0.62500000000000 0.16666666666667 0.95538665418967 78.960 > 1 16 Se 0.87500000000000 0.16666666666667 0.95538665418967 78.960 > 1 17 Se 0.12500000000000 0.50000000000000 0.95538665418967 78.960 > 1 18 Se 0.37500000000000 0.50000000000000 0.95538665418967 78.960 > 1 19 Se 0.62500000000000 0.50000000000000 0.95538665418967 78.960 > 1 20 Se 0.87500000000000 0.50000000000000 0.95538665418967 78.960 > 1 21 Se 0.12500000000000 0.83333333333333 0.95538665418967 78.960 > 1 22 Se 0.37500000000000 0.83333333333333 0.95538665418967 78.960 > 1 23 Se 0.62500000000000 0.83333333333333 0.95538665418967 78.960 > 1 24 Se 0.87500000000000 0.83333333333333 0.95538665418967 78.960 > 1 25 Se 0.00000000000000 0.00000000000000 0.04461334581033 78.960 > 25 26 Se 0.25000000000000 0.00000000000000 0.04461334581033 78.960 > 25 27 Se 0.50000000000000 0.00000000000000 0.04461334581033 78.960 > 25 28 Se 0.75000000000000 0.00000000000000 0.04461334581033 78.960 > 25 29 Se 0.00000000000000 0.33333333333333 0.04461334581033 78.960 > 25 30 Se 0.25000000000000 0.33333333333333 0.04461334581033 78.960 > 25 31 Se 0.50000000000000 0.33333333333333 0.04461334581033 78.960 > 25 32 Se 0.75000000000000 0.33333333333333 0.04461334581033 78.960 > 25 33 Se 0.00000000000000 0.66666666666667 0.04461334581033 78.960 > 25 34 Se 0.25000000000000 0.66666666666667 0.04461334581033 78.960 > 25 35 Se 0.50000000000000 0.66666666666667 0.04461334581033 78.960 > 25 36 Se 0.75000000000000 0.66666666666667 0.04461334581033 78.960 > 25 37 Se 0.00000000000000 0.00000000000000 0.54461334581033 78.960 > 25 38 Se 0.25000000000000 0.00000000000000 0.54461334581033 78.960 > 25 39 Se 0.50000000000000 0.00000000000000 0.54461334581033 78.960 > 25 40 Se 0.75000000000000 0.00000000000000 0.54461334581033 78.960 > 25 41 Se 0.00000000000000 0.33333333333333 0.54461334581033 78.960 > 25 42 Se 0.25000000000000 0.33333333333333 0.54461334581033 78.960 > 25 43 Se 0.50000000000000 0.33333333333333 0.54461334581033 78.960 > 25 44 Se 0.75000000000000 0.33333333333333 0.54461334581033 78.960 > 25 45 Se 0.00000000000000 0.66666666666667 0.54461334581033 78.960 > 25 46 Se 0.25000000000000 0.66666666666667 0.54461334581033 78.960 > 25 47 Se 0.50000000000000 0.66666666666667 0.54461334581033 78.960 > 25 48 Se 0.75000000000000 0.66666666666667 0.54461334581033 78.960 > 25 49 I 0.00000000000000 0.00000000000000 0.32138018296297 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.32138018296297 126.904 > 49 51 I 0.50000000000000 0.00000000000000 0.32138018296297 126.904 > 49 52 I 0.75000000000000 0.00000000000000 0.32138018296297 126.904 > 49 53 I 0.00000000000000 0.33333333333333 0.32138018296297 126.904 > 49 54 I 0.25000000000000 0.33333333333333 0.32138018296297 126.904 > 49 55 I 0.50000000000000 0.33333333333333 0.32138018296297 126.904 > 49 56 I 0.75000000000000 0.33333333333333 0.32138018296297 126.904 > 49 57 I 0.00000000000000 0.66666666666667 0.32138018296297 126.904 > 49 58 I 0.25000000000000 0.66666666666667 0.32138018296297 126.904 > 49 59 I 0.50000000000000 0.66666666666667 0.32138018296297 126.904 > 49 60 I 0.75000000000000 0.66666666666667 0.32138018296297 126.904 > 49 61 I 0.00000000000000 0.00000000000000 0.82138018296297 126.904 > 49 62 I 0.25000000000000 0.00000000000000 0.82138018296297 126.904 > 49 63 I 0.50000000000000 0.00000000000000 0.82138018296297 126.904 > 49 64 I 0.75000000000000 0.00000000000000 0.82138018296297 126.904 > 49 65 I 0.00000000000000 0.33333333333333 0.82138018296297 126.904 > 49 66 I 0.25000000000000 0.33333333333333 0.82138018296297 126.904 > 49 67 I 0.50000000000000 0.33333333333333 0.82138018296297 126.904 > 49 68 I 0.75000000000000 0.33333333333333 0.82138018296297 126.904 > 49 69 I 0.00000000000000 0.66666666666667 0.82138018296297 126.904 > 49 70 I 0.25000000000000 0.66666666666667 0.82138018296297 126.904 > 49 71 I 0.50000000000000 0.66666666666667 0.82138018296297 126.904 > 49 72 I 0.75000000000000 0.66666666666667 0.82138018296297 126.904 > 49 73 I 0.12500000000000 0.16666666666667 0.17861981703703 126.904 > 73 74 I 0.37500000000000 0.16666666666667 0.17861981703703 126.904 > 73 75 I 0.62500000000000 0.16666666666667 0.17861981703703 126.904 > 73 76 I 0.87500000000000 0.16666666666667 0.17861981703703 126.904 > 73 77 I 0.12500000000000 0.50000000000000 0.17861981703703 126.904 > 73 78 I 0.37500000000000 0.50000000000000 0.17861981703703 126.904 > 73 79 I 0.62500000000000 0.50000000000000 0.17861981703703 126.904 > 73 80 I 0.87500000000000 0.50000000000000 0.17861981703703 126.904 > 73 81 I 0.12500000000000 0.83333333333333 0.17861981703703 126.904 > 73 82 I 0.37500000000000 0.83333333333333 0.17861981703703 126.904 > 73 83 I 0.62500000000000 0.83333333333333 0.17861981703703 126.904 > 73 84 I 0.87500000000000 0.83333333333333 0.17861981703703 126.904 > 73 85 I 0.12500000000000 0.16666666666667 0.67861981703703 126.904 > 73 86 I 0.37500000000000 0.16666666666667 0.67861981703703 126.904 > 73 87 I 0.62500000000000 0.16666666666667 0.67861981703703 126.904 > 73 88 I 0.87500000000000 0.16666666666667 0.67861981703703 126.904 > 73 89 I 0.12500000000000 0.50000000000000 0.67861981703703 126.904 > 73 90 I 0.37500000000000 0.50000000000000 0.67861981703703 126.904 > 73 91 I 0.62500000000000 0.50000000000000 0.67861981703703 126.904 > 73 92 I 0.87500000000000 0.50000000000000 0.67861981703703 126.904 > 73 93 I 0.12500000000000 0.83333333333333 0.67861981703703 126.904 > 73 94 I 0.37500000000000 0.83333333333333 0.67861981703703 126.904 > 73 95 I 0.62500000000000 0.83333333333333 0.67861981703703 126.904 > 73 96 I 0.87500000000000 0.83333333333333 0.67861981703703 126.904 > 73 97 Er 0.12500000000000 0.00000000000000 0.43979179395914 167.259 > 97 98 Er 0.37500000000000 0.00000000000000 0.43979179395914 167.259 > 97 99 Er 0.62500000000000 0.00000000000000 0.43979179395914 167.259 > 97 100 Er 0.87500000000000 0.00000000000000 0.43979179395914 167.259 > 97 101 Er 0.12500000000000 0.33333333333333 0.43979179395914 167.259 > 97 102 Er 0.37500000000000 0.33333333333333 0.43979179395914 167.259 > 97 103 Er 0.62500000000000 0.33333333333333 0.43979179395914 167.259 > 97 104 Er 0.87500000000000 0.33333333333333 0.43979179395914 167.259 > 97 105 Er 0.12500000000000 0.66666666666667 0.43979179395914 167.259 > 97 106 Er 0.37500000000000 0.66666666666667 0.43979179395914 167.259 > 97 107 Er 0.62500000000000 0.66666666666667 0.43979179395914 167.259 > 97 108 Er 0.87500000000000 0.66666666666667 0.43979179395914 167.259 > 97 109 Er 0.12500000000000 0.00000000000000 0.93979179395914 167.259 > 97 110 Er 0.37500000000000 0.00000000000000 0.93979179395914 167.259 > 97 111 Er 0.62500000000000 0.00000000000000 0.93979179395914 167.259 > 97 112 Er 0.87500000000000 0.00000000000000 0.93979179395914 167.259 > 97 113 Er 0.12500000000000 0.33333333333333 0.93979179395914 167.259 > 97 114 Er 0.37500000000000 0.33333333333333 0.93979179395914 167.259 > 97 115 Er 0.62500000000000 0.33333333333333 0.93979179395914 167.259 > 97 116 Er 0.87500000000000 0.33333333333333 0.93979179395914 167.259 > 97 117 Er 0.12500000000000 0.66666666666667 0.93979179395914 167.259 > 97 118 Er 0.37500000000000 0.66666666666667 0.93979179395914 167.259 > 97 119 Er 0.62500000000000 0.66666666666667 0.93979179395914 167.259 > 97 120 Er 0.87500000000000 0.66666666666667 0.93979179395914 167.259 > 97 121 Er 0.00000000000000 0.16666666666667 0.06020820604086 167.259 > 121 122 Er 0.25000000000000 0.16666666666667 0.06020820604086 167.259 > 121 123 Er 0.50000000000000 0.16666666666667 0.06020820604086 167.259 > 121 124 Er 0.75000000000000 0.16666666666667 0.06020820604086 167.259 > 121 125 Er 0.00000000000000 0.50000000000000 0.06020820604086 167.259 > 121 126 Er 0.25000000000000 0.50000000000000 0.06020820604086 167.259 > 121 127 Er 0.50000000000000 0.50000000000000 0.06020820604086 167.259 > 121 128 Er 0.75000000000000 0.50000000000000 0.06020820604086 167.259 > 121 129 Er 0.00000000000000 0.83333333333333 0.06020820604086 167.259 > 121 130 Er 0.25000000000000 0.83333333333333 0.06020820604086 167.259 > 121 131 Er 0.50000000000000 0.83333333333333 0.06020820604086 167.259 > 121 132 Er 0.75000000000000 0.83333333333333 0.06020820604086 167.259 > 121 133 Er 0.00000000000000 0.16666666666667 0.56020820604086 167.259 > 121 134 Er 0.25000000000000 0.16666666666667 0.56020820604086 167.259 > 121 135 Er 0.50000000000000 0.16666666666667 0.56020820604086 167.259 > 121 136 Er 0.75000000000000 0.16666666666667 0.56020820604086 167.259 > 121 137 Er 0.00000000000000 0.50000000000000 0.56020820604086 167.259 > 121 138 Er 0.25000000000000 0.50000000000000 0.56020820604086 167.259 > 121 139 Er 0.50000000000000 0.50000000000000 0.56020820604086 167.259 > 121 140 Er 0.75000000000000 0.50000000000000 0.56020820604086 167.259 > 121 141 Er 0.00000000000000 0.83333333333333 0.56020820604086 167.259 > 121 142 Er 0.25000000000000 0.83333333333333 0.56020820604086 167.259 > 121 143 Er 0.50000000000000 0.83333333333333 0.56020820604086 167.259 > 121 144 Er 0.75000000000000 0.83333333333333 0.56020820604086 167.259 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4120674 0.0000000 0.0000000 0.0000000 5.9638285 0.0000000 0.0000000 0.0000000 4.4739399 -------------------------- Born effective charges -------------------------- 1 Se -2.3614014 0.0000000 0.0000000 0.0000000 -3.8393654 0.0000000 0.0000000 0.0000000 -1.1286972 2 Se -2.3614014 0.0000000 0.0000000 0.0000000 -3.8393654 0.0000000 0.0000000 0.0000000 -1.1286972 3 I -2.0750298 0.0000000 0.0000000 0.0000000 -0.5020583 0.0000000 0.0000000 0.0000000 -1.1756171 4 I -2.0750298 0.0000000 0.0000000 0.0000000 -0.5020583 0.0000000 0.0000000 0.0000000 -1.1756171 5 Er 4.4364312 0.0000000 0.0000000 0.0000000 4.3414237 0.0000000 0.0000000 0.0000000 2.3043143 6 Er 4.4364312 0.0000000 0.0000000 0.0000000 4.3414237 0.0000000 0.0000000 0.0000000 2.3043143 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 299, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.861 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 12.338 0.000 0.000) 12.338 0.351 ( 16.758 0.000 0.000) 16.758 0.640 ( 30.193 0.000 0.000) 30.193 1.109 ( -1.014 0.000 0.000) 1.014 1.114 ( 0.852 0.000 0.000) 0.852 1.554 ( 11.065 0.000 0.000) 11.065 1.630 ( -1.129 0.000 0.000) 1.129 2.094 ( -0.571 0.000 0.000) 0.571 2.968 ( 5.922 0.000 0.000) 5.922 2.984 ( 2.303 0.000 0.000) 2.303 3.807 ( -2.115 0.000 0.000) 2.115 3.913 ( -0.236 0.000 0.000) 0.236 4.224 ( 6.389 0.000 0.000) 6.389 4.790 ( -6.762 0.000 0.000) 6.762 4.930 ( 1.367 0.000 0.000) 1.367 4.961 ( -7.020 0.000 0.000) 7.020 5.195 ( -0.032 0.000 0.000) 0.032 5.816 ( -1.442 0.000 0.000) 1.442 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 14.664 0.000 0.000) 14.664 0.663 ( 13.656 0.000 0.000) 13.656 1.079 ( -2.009 0.000 0.000) 2.009 1.142 ( 2.109 0.000 0.000) 2.109 1.189 ( 23.083 0.000 0.000) 23.083 1.617 ( 0.824 0.000 0.000) 0.824 1.821 ( 14.045 0.000 0.000) 14.045 2.075 ( -1.409 0.000 0.000) 1.409 3.044 ( 3.368 0.000 0.000) 3.368 3.109 ( 7.263 0.000 0.000) 7.263 3.767 ( -1.548 0.000 0.000) 1.548 3.903 ( -1.001 0.000 0.000) 1.001 4.380 ( 8.308 0.000 0.000) 8.308 4.610 ( -10.327 0.000 0.000) 10.327 4.770 ( -11.203 0.000 0.000) 11.203 4.973 ( 2.842 0.000 0.000) 2.842 5.184 ( -1.309 0.000 0.000) 1.309 5.773 ( -2.759 0.000 0.000) 2.759 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 14.645 0.000 0.000) 14.645 0.876 ( 6.720 0.000 0.000) 6.720 1.030 ( -2.715 0.000 0.000) 2.715 1.218 ( 6.026 0.000 0.000) 6.026 1.476 ( 4.364 0.000 0.000) 4.364 1.759 ( 14.069 0.000 0.000) 14.069 2.035 ( -2.641 0.000 0.000) 2.641 2.082 ( 11.058 0.000 0.000) 11.058 3.116 ( 3.728 0.000 0.000) 3.728 3.242 ( 5.678 0.000 0.000) 5.678 3.745 ( -0.964 0.000 0.000) 0.964 3.853 ( -4.648 0.000 0.000) 4.648 4.419 ( -7.207 0.000 0.000) 7.207 4.502 ( -2.515 0.000 0.000) 2.515 4.572 ( -1.521 0.000 0.000) 1.521 5.045 ( 4.328 0.000 0.000) 4.328 5.135 ( -3.648 0.000 0.000) 3.648 5.705 ( -3.897 0.000 0.000) 3.897 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.563 0.000 0.000) 0.563 0.974 ( -2.642 0.000 0.000) 2.642 1.073 ( 12.423 0.000 0.000) 12.423 1.380 ( 9.173 0.000 0.000) 9.173 1.503 ( -0.095 0.000 0.000) 0.095 1.966 ( -4.200 0.000 0.000) 4.200 2.046 ( 12.620 0.000 0.000) 12.620 2.254 ( 5.931 0.000 0.000) 5.931 3.196 ( 4.251 0.000 0.000) 4.251 3.339 ( 3.996 0.000 0.000) 3.996 3.698 ( -4.464 0.000 0.000) 4.464 3.709 ( -8.773 0.000 0.000) 8.773 4.350 ( 0.077 0.000 0.000) 0.077 4.390 ( -2.313 0.000 0.000) 2.313 4.632 ( 2.109 0.000 0.000) 2.109 5.034 ( -6.289 0.000 0.000) 6.289 5.146 ( 5.528 0.000 0.000) 5.528 5.617 ( -4.865 0.000 0.000) 4.865 ======================= Grid point 5 (6/105) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -1.245 0.000 0.000) 1.245 0.931 ( -1.209 0.000 0.000) 1.209 1.287 ( 8.607 0.000 0.000) 8.607 1.484 ( -1.864 0.000 0.000) 1.864 1.564 ( 8.783 0.000 0.000) 8.783 1.864 ( -5.879 0.000 0.000) 5.879 2.247 ( 7.110 0.000 0.000) 7.110 2.330 ( 1.913 0.000 0.000) 1.913 3.290 ( 5.144 0.000 0.000) 5.144 3.404 ( 2.526 0.000 0.000) 2.526 3.546 ( -6.452 0.000 0.000) 6.452 3.566 ( -7.804 0.000 0.000) 7.804 4.391 ( 3.250 0.000 0.000) 3.250 4.422 ( 3.744 0.000 0.000) 3.744 4.650 ( 0.633 0.000 0.000) 0.633 4.885 ( -8.228 0.000 0.000) 8.228 5.265 ( 6.156 0.000 0.000) 6.156 5.510 ( -5.653 0.000 0.000) 5.653 ======================= Grid point 6 (7/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.138 0.000 0.000) 0.138 0.917 ( 0.138 0.000 0.000) 0.138 1.420 ( -4.690 0.000 0.000) 4.690 1.420 ( 4.690 0.000 0.000) 4.690 1.729 ( -7.465 0.000 0.000) 7.465 1.729 ( 7.465 0.000 0.000) 7.465 2.334 ( -1.733 0.000 0.000) 1.733 2.334 ( 1.733 0.000 0.000) 1.733 3.407 ( -6.166 0.000 0.000) 6.166 3.407 ( 6.166 0.000 0.000) 6.166 3.459 ( -2.131 0.000 0.000) 2.131 3.459 ( 2.131 0.000 0.000) 2.131 4.451 ( -1.697 0.000 0.000) 1.697 4.451 ( 1.697 0.000 0.000) 1.697 4.722 ( -6.944 0.000 0.000) 6.944 4.722 ( 6.944 0.000 0.000) 6.944 5.390 ( -6.149 0.000 0.000) 6.149 5.390 ( 6.149 0.000 0.000) 6.149 ======================= Grid point 13 (8/105) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 0.000 12.302 0.000) 12.302 0.340 ( 0.000 16.306 0.000) 16.306 0.683 ( 0.000 22.275 0.000) 22.275 1.116 ( 0.000 -0.359 0.000) 0.359 1.352 ( 0.000 10.250 0.000) 10.250 1.420 ( 0.000 -1.200 0.000) 1.200 1.708 ( 0.000 10.710 0.000) 10.710 2.336 ( 0.000 21.300 0.000) 21.300 2.750 ( 0.000 0.477 0.000) 0.477 2.895 ( 0.000 -0.720 0.000) 0.720 3.726 ( 0.000 5.187 0.000) 5.187 3.829 ( 0.000 -0.387 0.000) 0.387 3.899 ( 0.000 -1.516 0.000) 1.516 4.134 ( 0.000 -1.724 0.000) 1.724 4.865 ( 0.000 0.408 0.000) 0.408 4.978 ( 0.000 -4.765 0.000) 4.765 5.864 ( 0.000 2.656 0.000) 2.656 6.699 ( 0.000 -3.621 0.000) 3.621 ======================= Grid point 14 (9/105) ======================= q-point: ( 0.08 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 8.744 8.408 0.000) 12.131 0.619 ( 14.006 10.792 0.000) 17.682 0.811 ( 15.798 13.028 0.000) 20.477 1.106 ( -0.991 -0.344 0.000) 1.049 1.305 ( -0.958 15.082 0.000) 15.112 1.543 ( 11.000 -1.120 0.000) 11.057 1.687 ( -0.629 10.189 0.000) 10.209 2.323 ( -1.123 20.512 0.000) 20.542 2.915 ( 7.609 -4.421 0.000) 8.800 2.965 ( 6.276 -0.157 0.000) 6.278 3.801 ( -2.213 -0.511 0.000) 2.271 3.830 ( 1.888 -6.170 0.000) 6.452 4.163 ( 22.130 -13.710 0.000) 26.032 4.207 ( 6.584 -1.498 0.000) 6.753 4.794 ( -6.722 0.439 0.000) 6.736 4.905 ( -6.985 -4.757 0.000) 8.451 5.849 ( -1.447 2.680 0.000) 3.045 6.175 ( -29.531 27.796 0.000) 40.555 ======================= Grid point 15 (10/105) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 13.377 4.429 0.000) 14.091 0.802 ( 6.659 6.694 0.000) 9.442 1.076 ( -1.896 -0.228 0.000) 1.910 1.194 ( 15.295 4.410 0.000) 15.918 1.351 ( 6.371 11.397 0.000) 13.057 1.709 ( 3.862 14.096 0.000) 14.615 1.800 ( 12.913 -1.344 0.000) 12.983 2.301 ( -0.818 19.731 0.000) 19.748 3.031 ( 4.779 -0.976 0.000) 4.878 3.113 ( 7.510 0.569 0.000) 7.531 3.760 ( -1.642 -0.700 0.000) 1.785 3.845 ( -0.113 -4.764 0.000) 4.765 4.368 ( 8.579 -1.060 0.000) 8.644 4.521 ( 12.296 -16.572 0.000) 20.636 4.617 ( -9.313 0.151 0.000) 9.314 4.713 ( -11.305 -4.886 0.000) 12.316 5.759 ( -13.420 27.617 0.000) 30.705 5.807 ( -2.640 2.848 0.000) 3.884 ======================= Grid point 16 (11/105) ======================= q-point: ( 0.25 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 13.731 2.327 0.000) 13.927 0.900 ( 2.962 0.731 0.000) 3.050 1.033 ( -2.161 0.305 0.000) 2.183 1.383 ( 7.209 11.015 0.000) 13.164 1.499 ( 4.790 2.637 0.000) 5.468 1.890 ( 13.094 15.528 0.000) 20.312 2.005 ( 6.140 -0.789 0.000) 6.190 2.309 ( 2.209 18.869 0.000) 18.998 3.121 ( 4.249 0.626 0.000) 4.295 3.247 ( 5.613 0.720 0.000) 5.659 3.736 ( -0.990 -0.836 0.000) 1.296 3.810 ( -4.036 -3.777 0.000) 5.527 4.423 ( -7.186 0.400 0.000) 7.198 4.466 ( -8.154 -3.946 0.000) 9.059 4.543 ( 4.246 -1.798 0.000) 4.610 4.721 ( 6.482 -13.200 0.000) 14.706 5.567 ( -6.515 22.812 0.000) 23.724 5.744 ( -3.557 3.314 0.000) 4.862 ======================= Grid point 17 (12/105) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.173 -1.097 0.000) 1.111 0.965 ( -1.510 -0.742 0.000) 1.682 1.102 ( 11.248 2.898 0.000) 11.615 1.503 ( 2.787 2.454 0.000) 3.713 1.587 ( 6.379 13.561 0.000) 14.986 2.046 ( -1.050 4.813 0.000) 4.926 2.152 ( 11.570 11.999 0.000) 16.669 2.376 ( 3.267 13.853 0.000) 14.233 3.207 ( 4.293 1.106 0.000) 4.433 3.341 ( 3.765 0.294 0.000) 3.777 3.679 ( -8.081 -2.701 0.000) 8.520 3.689 ( -4.479 -0.881 0.000) 4.565 4.330 ( -2.646 -5.303 0.000) 5.927 4.349 ( -0.400 -0.061 0.000) 0.405 4.630 ( 2.618 -0.114 0.000) 2.621 4.797 ( 1.009 -10.702 0.000) 10.750 5.476 ( -2.571 19.187 0.000) 19.358 5.666 ( -4.129 4.274 0.000) 5.943 ======================= Grid point 18 (13/105) ======================= q-point: ( 0.42 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.629 -0.900 0.000) 1.098 0.929 ( -1.426 -0.220 0.000) 1.443 1.309 ( 8.579 2.340 0.000) 8.892 1.507 ( -1.589 2.042 0.000) 2.587 1.742 ( 7.840 14.123 0.000) 16.153 1.992 ( -4.062 9.502 0.000) 10.334 2.336 ( 6.439 10.031 0.000) 11.920 2.419 ( 0.999 10.427 0.000) 10.475 3.298 ( 4.881 0.850 0.000) 4.955 3.402 ( 2.309 -0.220 0.000) 2.320 3.529 ( -5.901 -1.584 0.000) 6.110 3.559 ( -7.520 -0.640 0.000) 7.548 4.354 ( 3.546 -5.859 0.000) 6.848 4.376 ( 2.233 -1.531 0.000) 2.707 4.654 ( 0.431 0.498 0.000) 0.659 4.767 ( -3.536 -7.177 0.000) 8.001 5.461 ( 0.932 14.550 0.000) 14.580 5.581 ( -4.125 6.168 0.000) 7.421 ======================= Grid point 19 (14/105) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -0.085 -0.372 0.000) 0.381 0.913 ( 0.085 -0.372 0.000) 0.381 1.443 ( -4.797 2.361 0.000) 5.347 1.443 ( 4.797 2.361 0.000) 5.347 1.886 ( -6.302 12.400 0.000) 13.910 1.886 ( 6.302 12.400 0.000) 13.910 2.415 ( -1.682 9.309 0.000) 9.460 2.415 ( 1.682 9.309 0.000) 9.460 3.408 ( -5.571 0.071 0.000) 5.572 3.408 ( 5.571 0.071 0.000) 5.572 3.451 ( -1.626 -0.684 0.000) 1.764 3.451 ( 1.626 -0.684 0.000) 1.764 4.405 ( -0.298 -4.467 0.000) 4.477 4.405 ( 0.298 -4.467 0.000) 4.477 4.686 ( -3.389 -2.026 0.000) 3.948 4.686 ( 3.389 -2.026 0.000) 3.948 5.505 ( -3.201 9.607 0.000) 10.126 5.505 ( 3.201 9.607 0.000) 10.126 ======================= Grid point 26 (15/105) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 0.000 12.617 0.000) 12.617 0.644 ( 0.000 13.821 0.000) 13.821 0.896 ( 0.000 3.548 0.000) 3.548 1.109 ( 0.000 -0.155 0.000) 0.155 1.383 ( 0.000 -2.516 0.000) 2.516 1.433 ( 0.000 -1.441 0.000) 1.441 2.219 ( 0.000 34.009 0.000) 34.009 2.763 ( 0.000 0.779 0.000) 0.779 2.835 ( 0.000 25.656 0.000) 25.656 2.875 ( 0.000 -1.242 0.000) 1.242 3.817 ( 0.000 -0.817 0.000) 0.817 3.855 ( 0.000 6.963 0.000) 6.963 3.860 ( 0.000 -2.241 0.000) 2.241 4.095 ( 0.000 -1.818 0.000) 1.818 4.882 ( 0.000 1.356 0.000) 1.356 4.890 ( 0.000 -2.943 0.000) 2.943 5.907 ( 0.000 1.131 0.000) 1.131 6.581 ( 0.000 -8.250 0.000) 8.250 ======================= Grid point 27 (16/105) ======================= q-point: ( 0.08 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 4.813 11.296 0.000) 12.278 0.796 ( 7.894 7.111 0.000) 10.624 0.978 ( 11.300 5.686 0.000) 12.650 1.099 ( -0.952 -0.159 0.000) 0.965 1.425 ( -0.485 -1.019 0.000) 1.129 1.510 ( 11.305 -2.182 0.000) 11.513 2.193 ( -0.731 32.846 0.000) 32.854 2.770 ( -2.897 17.599 0.000) 17.835 2.870 ( 8.120 0.278 0.000) 8.124 2.995 ( 7.934 6.835 0.000) 10.472 3.774 ( -1.515 -0.382 0.000) 1.562 3.787 ( -2.390 -0.884 0.000) 2.548 4.070 ( 12.911 -0.088 0.000) 12.912 4.174 ( 7.046 -1.506 0.000) 7.205 4.811 ( -6.691 1.345 0.000) 6.824 4.815 ( -7.156 -3.086 0.000) 7.793 5.894 ( -1.220 1.320 0.000) 1.798 6.412 ( -13.665 1.001 0.000) 13.701 ======================= Grid point 28 (17/105) ======================= q-point: ( 0.17 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 10.014 8.014 0.000) 12.826 0.874 ( 1.962 1.653 0.000) 2.566 1.073 ( -1.540 0.062 0.000) 1.541 1.303 ( 16.220 5.823 0.000) 17.233 1.433 ( 2.040 -0.372 0.000) 2.074 1.772 ( 13.072 -1.616 0.000) 13.172 2.232 ( 4.718 30.964 0.000) 31.321 2.732 ( -0.769 18.940 0.000) 18.955 3.026 ( 6.892 1.266 0.000) 7.007 3.160 ( 7.756 5.893 0.000) 9.741 3.741 ( -1.916 -1.100 0.000) 2.209 3.763 ( -0.343 -2.810 0.000) 2.831 4.333 ( 12.040 -3.971 0.000) 12.678 4.346 ( 9.271 -0.836 0.000) 9.309 4.617 ( -11.830 -3.566 0.000) 12.356 4.634 ( -9.958 1.287 0.000) 10.041 5.859 ( -2.128 1.864 0.000) 2.828 6.141 ( -11.814 10.630 0.000) 15.892 ======================= Grid point 29 (18/105) ======================= q-point: ( 0.25 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 9.540 3.576 0.000) 10.188 0.899 ( 0.621 -0.432 0.000) 0.756 1.051 ( 0.616 2.038 0.000) 2.130 1.461 ( 3.357 -0.564 0.000) 3.404 1.617 ( 11.909 7.015 0.000) 13.822 1.993 ( 8.204 -0.662 0.000) 8.231 2.371 ( 8.526 28.104 0.000) 29.369 2.740 ( 1.446 20.710 0.000) 20.760 3.148 ( 5.210 2.384 0.000) 5.730 3.289 ( 4.824 4.472 0.000) 6.578 3.713 ( -1.147 -1.461 0.000) 1.858 3.730 ( -3.572 -3.559 0.000) 5.042 4.372 ( -11.144 -4.073 0.000) 11.865 4.435 ( -6.499 0.841 0.000) 6.554 4.522 ( 7.439 -0.220 0.000) 7.442 4.548 ( 6.738 -4.750 0.000) 8.244 5.810 ( -2.678 2.722 0.000) 3.818 5.946 ( -7.709 13.863 0.000) 15.862 ======================= Grid point 30 (19/105) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.119 -1.253 0.000) 1.258 0.949 ( -1.033 -0.831 0.000) 1.326 1.185 ( 10.274 5.147 0.000) 11.491 1.525 ( 2.635 0.308 0.000) 2.653 1.822 ( 8.633 8.490 0.000) 12.108 2.102 ( 3.007 1.330 0.000) 3.288 2.547 ( 8.185 24.770 0.000) 26.088 2.771 ( 1.048 22.033 0.000) 22.057 3.242 ( 4.219 2.523 0.000) 4.916 3.360 ( 2.496 2.165 0.000) 3.304 3.616 ( -6.968 -3.076 0.000) 7.616 3.663 ( -4.500 -1.661 0.000) 4.797 4.218 ( -3.148 -4.835 0.000) 5.769 4.348 ( -1.817 -0.017 0.000) 1.817 4.636 ( 3.668 0.934 0.000) 3.785 4.649 ( 2.836 -4.221 0.000) 5.085 5.755 ( -2.625 3.962 0.000) 4.753 5.819 ( -5.069 13.739 0.000) 14.644 ======================= Grid point 31 (20/105) ======================= q-point: ( 0.42 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -0.108 -1.109 0.000) 1.115 0.921 ( -1.303 -0.567 0.000) 1.421 1.378 ( 8.191 4.226 0.000) 9.217 1.552 ( -0.321 2.060 0.000) 2.085 1.975 ( 6.574 7.994 0.000) 10.350 2.126 ( -0.498 3.768 0.000) 3.801 2.681 ( 4.815 22.693 0.000) 23.198 2.773 ( -0.778 22.387 0.000) 22.400 3.324 ( 4.055 1.708 0.000) 4.400 3.398 ( 1.353 0.051 0.000) 1.354 3.489 ( -4.785 -2.089 0.000) 5.221 3.541 ( -6.612 -1.089 0.000) 6.701 4.230 ( 3.091 -5.565 0.000) 6.366 4.332 ( -0.675 -2.686 0.000) 2.769 4.675 ( 0.296 -1.645 0.000) 1.671 4.676 ( 0.668 1.955 0.000) 2.066 5.711 ( -1.522 5.854 0.000) 6.049 5.738 ( -2.972 11.630 0.000) 12.004 ======================= Grid point 32 (21/105) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.497 -0.681 0.000) 0.843 0.903 ( 0.497 -0.681 0.000) 0.843 1.505 ( -4.326 3.439 0.000) 5.527 1.505 ( 4.326 3.439 0.000) 5.527 2.082 ( -3.843 6.153 0.000) 7.255 2.082 ( 3.843 6.153 0.000) 7.255 2.746 ( -1.940 22.087 0.000) 22.172 2.746 ( 1.940 22.087 0.000) 22.172 3.406 ( -2.817 -0.463 0.000) 2.855 3.406 ( 2.817 -0.463 0.000) 2.855 3.438 ( -0.773 -0.322 0.000) 0.838 3.438 ( 0.773 -0.322 0.000) 0.838 4.298 ( -2.838 -5.351 0.000) 6.057 4.298 ( 2.838 -5.351 0.000) 6.057 4.678 ( -0.151 1.379 0.000) 1.387 4.678 ( 0.151 1.379 0.000) 1.387 5.701 ( -0.618 8.594 0.000) 8.616 5.701 ( 0.618 8.594 0.000) 8.616 ======================= Grid point 39 (22/105) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 9.439 0.000) 9.439 0.891 ( 0.000 10.834 0.000) 10.834 0.923 ( 0.000 -0.051 0.000) 0.051 1.119 ( 0.000 1.385 0.000) 1.385 1.317 ( 0.000 -4.033 0.000) 4.033 1.367 ( 0.000 -4.457 0.000) 4.457 2.780 ( 0.000 0.901 0.000) 0.901 2.848 ( 0.000 -1.400 0.000) 1.400 2.867 ( 0.000 28.351 0.000) 28.351 3.274 ( 0.000 16.450 0.000) 16.450 3.797 ( 0.000 -1.232 0.000) 1.232 3.815 ( 0.000 -2.063 0.000) 2.063 3.980 ( 0.000 5.060 0.000) 5.060 4.070 ( 0.000 -0.595 0.000) 0.595 4.887 ( 0.000 2.684 0.000) 2.684 4.921 ( 0.000 2.506 0.000) 2.506 5.911 ( 0.000 -0.073 0.000) 0.073 6.372 ( 0.000 -12.200 0.000) 12.200 ======================= Grid point 40 (23/105) ======================= q-point: ( 0.08 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 2.910 8.681 0.000) 9.156 0.885 ( 0.374 1.928 0.000) 1.964 1.105 ( 14.668 7.087 0.000) 16.291 1.109 ( -0.881 1.423 0.000) 1.674 1.365 ( 0.139 -4.155 0.000) 4.158 1.453 ( 12.016 -3.481 0.000) 12.510 2.721 ( -1.796 13.094 0.000) 13.217 2.874 ( 2.284 -0.315 0.000) 2.305 2.986 ( 7.700 15.562 0.000) 17.363 3.302 ( 2.781 15.123 0.000) 15.376 3.766 ( -2.712 -0.754 0.000) 2.815 3.767 ( -2.310 -1.060 0.000) 2.542 4.102 ( 9.447 2.479 0.000) 9.767 4.156 ( 7.632 -0.227 0.000) 7.635 4.811 ( -7.331 2.722 0.000) 7.820 4.850 ( -6.777 2.444 0.000) 7.204 5.903 ( -0.774 0.186 0.000) 0.796 6.321 ( -4.573 -8.725 0.000) 9.851 ======================= Grid point 41 (24/105) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 6.298 5.986 0.000) 8.689 0.894 ( 0.333 0.614 0.000) 0.699 1.092 ( -0.416 2.243 0.000) 2.281 1.355 ( 3.768 -2.319 0.000) 4.425 1.461 ( 14.393 5.120 0.000) 15.277 1.731 ( 13.887 -2.570 0.000) 14.122 2.740 ( 3.533 15.945 0.000) 16.332 2.930 ( 3.233 2.695 0.000) 4.209 3.134 ( 6.709 11.256 0.000) 13.104 3.380 ( 4.392 12.027 0.000) 12.804 3.720 ( -2.181 -0.902 0.000) 2.360 3.726 ( -1.662 -1.323 0.000) 2.125 4.308 ( 10.291 0.741 0.000) 10.317 4.341 ( 9.845 0.285 0.000) 9.850 4.608 ( -12.005 3.049 0.000) 12.386 4.669 ( -10.334 2.176 0.000) 10.560 5.881 ( -1.371 0.833 0.000) 1.604 6.213 ( -5.636 -2.574 0.000) 6.196 ======================= Grid point 42 (25/105) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -0.339 0.020 0.000) 0.339 0.925 ( 2.602 0.436 0.000) 2.639 1.131 ( 5.618 5.627 0.000) 7.952 1.424 ( 4.131 -2.809 0.000) 4.995 1.748 ( 12.446 5.976 0.000) 13.806 1.972 ( 9.523 -1.480 0.000) 9.637 2.848 ( 6.639 16.112 0.000) 17.426 3.008 ( 4.557 5.750 0.000) 7.337 3.251 ( 4.762 9.016 0.000) 10.196 3.452 ( 2.156 9.493 0.000) 9.735 3.677 ( -3.705 -1.739 0.000) 4.093 3.683 ( -1.671 -1.322 0.000) 2.131 4.346 ( -11.424 1.831 0.000) 11.570 4.468 ( -7.333 2.403 0.000) 7.717 4.498 ( 6.773 -0.632 0.000) 6.803 4.541 ( 8.041 2.335 0.000) 8.373 5.849 ( -1.754 1.582 0.000) 2.363 6.101 ( -5.368 1.661 0.000) 5.619 ======================= Grid point 43 (26/105) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.392 -0.423 0.000) 0.577 0.930 ( -1.006 -1.113 0.000) 1.501 1.295 ( 9.122 5.521 0.000) 10.663 1.515 ( 4.334 -1.358 0.000) 4.542 1.956 ( 8.273 5.373 0.000) 9.864 2.114 ( 4.687 -0.144 0.000) 4.689 2.989 ( 6.849 15.695 0.000) 17.125 3.104 ( 4.444 8.703 0.000) 9.772 3.329 ( 3.071 7.128 0.000) 7.761 3.462 ( -0.910 7.687 0.000) 7.740 3.570 ( -6.360 -1.291 0.000) 6.490 3.625 ( -4.646 -2.019 0.000) 5.066 4.176 ( -4.369 1.262 0.000) 4.548 4.345 ( -4.154 -0.451 0.000) 4.178 4.622 ( 4.768 1.529 0.000) 5.007 4.675 ( 4.897 3.000 0.000) 5.743 5.814 ( -1.528 2.183 0.000) 2.665 5.994 ( -5.243 3.426 0.000) 6.263 ======================= Grid point 44 (27/105) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.064 -0.603 0.000) 0.606 0.906 ( -1.115 -0.877 0.000) 1.419 1.464 ( 7.116 4.127 0.000) 8.226 1.580 ( 1.646 0.619 0.000) 1.758 2.090 ( 5.099 4.108 0.000) 6.548 2.171 ( 1.180 1.144 0.000) 1.644 3.109 ( 4.710 16.359 0.000) 17.023 3.170 ( 1.803 13.432 0.000) 13.553 3.377 ( 1.509 4.337 0.000) 4.592 3.425 ( -2.453 3.706 0.000) 4.444 3.458 ( -3.637 -0.730 0.000) 3.709 3.518 ( -4.686 -0.960 0.000) 4.783 4.158 ( 1.621 -1.271 0.000) 2.060 4.277 ( -3.156 -2.678 0.000) 4.139 4.698 ( 2.931 3.656 0.000) 4.686 4.739 ( 1.514 4.236 0.000) 4.498 5.796 ( -0.040 2.618 0.000) 2.618 5.893 ( -4.541 3.580 0.000) 5.782 ======================= Grid point 45 (28/105) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.626 -0.679 0.000) 0.923 0.888 ( 0.626 -0.679 0.000) 0.923 1.568 ( -2.919 2.603 0.000) 3.911 1.568 ( 2.919 2.603 0.000) 3.911 2.163 ( -2.061 2.518 0.000) 3.254 2.163 ( 2.061 2.518 0.000) 3.254 3.172 ( -1.548 17.306 0.000) 17.375 3.172 ( 1.548 17.306 0.000) 17.375 3.387 ( -0.716 -1.169 0.000) 1.371 3.387 ( 0.716 -1.169 0.000) 1.371 3.452 ( -2.086 2.085 0.000) 2.949 3.452 ( 2.086 2.085 0.000) 2.949 4.211 ( -3.201 -3.098 0.000) 4.455 4.211 ( 3.201 -3.098 0.000) 4.455 4.741 ( -1.155 4.742 0.000) 4.881 4.741 ( 1.155 4.742 0.000) 4.881 5.820 ( -2.493 3.098 0.000) 3.977 5.820 ( 2.493 3.098 0.000) 3.977 ======================= Grid point 52 (29/105) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 4.960 0.000) 4.960 0.904 ( 0.000 -1.857 0.000) 1.857 1.080 ( 0.000 8.076 0.000) 8.076 1.172 ( 0.000 3.973 0.000) 3.973 1.219 ( 0.000 -5.833 0.000) 5.833 1.268 ( 0.000 -5.178 0.000) 5.178 2.799 ( 0.000 1.009 0.000) 1.009 2.821 ( 0.000 -1.228 0.000) 1.228 3.309 ( 0.000 15.124 0.000) 15.124 3.454 ( 0.000 0.992 0.000) 0.992 3.774 ( 0.000 -0.644 0.000) 0.644 3.781 ( 0.000 -1.230 0.000) 1.230 4.049 ( 0.000 1.897 0.000) 1.897 4.066 ( 0.000 -0.131 0.000) 0.131 4.960 ( 0.000 3.032 0.000) 3.032 4.970 ( 0.000 1.765 0.000) 1.765 5.946 ( 0.000 4.805 0.000) 4.805 6.120 ( 0.000 -11.803 0.000) 11.803 ======================= Grid point 53 (30/105) ======================= q-point: ( 0.08 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 1.301 4.024 0.000) 4.229 0.893 ( -0.042 -0.811 0.000) 0.812 1.165 ( -0.479 4.094 0.000) 4.122 1.233 ( 8.169 2.755 0.000) 8.621 1.282 ( 5.892 -1.350 0.000) 6.044 1.369 ( 12.988 -4.929 0.000) 13.892 2.823 ( 2.435 2.050 0.000) 3.183 2.854 ( 3.125 -1.304 0.000) 3.386 3.337 ( 2.555 13.722 0.000) 13.958 3.469 ( 1.477 0.951 0.000) 1.757 3.746 ( -2.125 -0.780 0.000) 2.264 3.748 ( -2.374 -0.809 0.000) 2.508 4.146 ( 8.216 1.512 0.000) 8.354 4.158 ( 8.098 0.092 0.000) 8.099 4.887 ( -7.002 3.178 0.000) 7.690 4.898 ( -6.865 1.751 0.000) 7.085 5.943 ( -0.341 4.937 0.000) 4.949 6.111 ( -0.913 -10.834 0.000) 10.873 ======================= Grid point 54 (31/105) ======================= q-point: ( 0.17 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 2.346 1.568 0.000) 2.822 0.902 ( 0.459 0.107 0.000) 0.472 1.170 ( 1.618 5.162 0.000) 5.410 1.275 ( 2.179 -4.958 0.000) 5.415 1.572 ( 15.662 5.303 0.000) 16.535 1.666 ( 14.855 -3.947 0.000) 15.371 2.898 ( 5.000 3.353 0.000) 6.021 2.938 ( 4.986 -0.956 0.000) 5.077 3.401 ( 3.388 11.180 0.000) 11.682 3.511 ( 2.464 0.523 0.000) 2.519 3.703 ( -2.005 -0.671 0.000) 2.114 3.704 ( -1.974 -0.744 0.000) 2.109 4.336 ( 9.766 1.345 0.000) 9.858 4.348 ( 9.568 0.090 0.000) 9.569 4.699 ( -10.682 3.815 0.000) 11.343 4.714 ( -10.546 1.738 0.000) 10.689 5.932 ( -0.837 5.158 0.000) 5.225 6.084 ( -1.730 -8.716 0.000) 8.886 ======================= Grid point 55 (32/105) ======================= q-point: ( 0.25 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -0.512 0.688 0.000) 0.858 0.917 ( 0.111 -0.798 0.000) 0.806 1.250 ( 6.217 5.727 0.000) 8.453 1.352 ( 5.262 -4.380 0.000) 6.847 1.854 ( 11.770 4.549 0.000) 12.619 1.929 ( 10.724 -2.908 0.000) 11.111 3.018 ( 6.552 3.541 0.000) 7.448 3.051 ( 6.063 -0.139 0.000) 6.065 3.460 ( 2.300 8.803 0.000) 9.099 3.551 ( 1.123 -0.098 0.000) 1.127 3.657 ( -3.064 -0.267 0.000) 3.076 3.664 ( -2.214 -0.691 0.000) 2.319 4.409 ( -7.768 3.223 0.000) 8.410 4.459 ( -4.710 -1.815 0.000) 5.048 4.565 ( 3.416 4.487 0.000) 5.639 4.599 ( 5.516 1.762 0.000) 5.791 5.908 ( -1.567 5.035 0.000) 5.273 6.039 ( -2.804 -6.560 0.000) 7.134 ======================= Grid point 56 (33/105) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.698 0.606 0.000) 0.924 0.906 ( -0.919 -1.162 0.000) 1.481 1.397 ( 7.637 4.466 0.000) 8.847 1.471 ( 6.028 -2.944 0.000) 6.708 2.044 ( 7.174 3.474 0.000) 7.971 2.096 ( 5.946 -1.683 0.000) 6.180 3.152 ( 6.460 3.080 0.000) 7.156 3.175 ( 5.937 0.485 0.000) 5.957 3.494 ( 1.176 6.444 0.000) 6.551 3.556 ( -0.596 -0.101 0.000) 0.604 3.569 ( -5.484 1.254 0.000) 5.626 3.596 ( -4.659 -0.561 0.000) 4.693 4.249 ( -6.058 4.546 0.000) 7.574 4.320 ( -5.973 -2.317 0.000) 6.407 4.692 ( 6.047 4.208 0.000) 7.368 4.730 ( 5.788 1.165 0.000) 5.904 5.870 ( -1.979 4.118 0.000) 4.569 5.971 ( -3.812 -4.620 0.000) 5.990 ======================= Grid point 57 (34/105) ======================= q-point: ( 0.42 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.233 0.218 0.000) 0.319 0.888 ( -0.733 -0.807 0.000) 1.090 1.535 ( 5.547 2.807 0.000) 6.217 1.575 ( 3.695 -1.119 0.000) 3.861 2.152 ( 3.638 2.170 0.000) 4.236 2.178 ( 2.370 -0.470 0.000) 2.416 3.270 ( 5.186 2.284 0.000) 5.667 3.282 ( 4.518 0.926 0.000) 4.612 3.451 ( -5.233 1.069 0.000) 5.341 3.474 ( -5.921 -0.859 0.000) 5.983 3.517 ( 0.808 5.723 0.000) 5.780 3.549 ( -0.740 2.660 0.000) 2.761 4.174 ( -1.666 2.233 0.000) 2.786 4.224 ( -3.644 -2.574 0.000) 4.461 4.792 ( 3.762 4.337 0.000) 5.741 4.818 ( 2.761 2.239 0.000) 3.555 5.837 ( -1.008 2.239 0.000) 2.456 5.894 ( -3.564 -2.606 0.000) 4.415 ======================= Grid point 58 (35/105) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -0.284 -0.286 0.000) 0.403 0.878 ( 0.284 -0.286 0.000) 0.403 1.604 ( -1.011 0.922 0.000) 1.368 1.604 ( 1.011 0.922 0.000) 1.368 2.195 ( -0.659 0.792 0.000) 1.030 2.195 ( 0.659 0.792 0.000) 1.030 3.359 ( -1.559 2.552 0.000) 2.990 3.359 ( 1.559 2.552 0.000) 2.990 3.369 ( -2.468 -0.422 0.000) 2.504 3.369 ( 2.468 -0.422 0.000) 2.504 3.534 ( -0.801 4.188 0.000) 4.264 3.534 ( 0.801 4.188 0.000) 4.264 4.172 ( -1.388 -0.889 0.000) 1.649 4.172 ( 1.388 -0.889 0.000) 1.649 4.839 ( -0.701 3.606 0.000) 3.673 4.839 ( 0.701 3.606 0.000) 3.673 5.840 ( -1.467 -0.238 0.000) 1.486 5.840 ( 1.467 -0.238 0.000) 1.486 ======================= Grid point 117 (36/105) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 0.000 0.000 8.868) 8.868 0.218 ( 0.000 0.000 8.818) 8.818 0.225 ( 0.000 0.000 9.199) 9.199 1.028 ( 0.000 0.000 -3.945) 3.945 1.176 ( 0.000 0.000 2.238) 2.238 1.410 ( 0.000 0.000 -1.722) 1.722 1.616 ( 0.000 0.000 -2.236) 2.236 2.103 ( 0.000 0.000 0.241) 0.241 2.757 ( 0.000 0.000 1.060) 1.060 2.894 ( 0.000 0.000 -0.756) 0.756 3.668 ( 0.000 0.000 -0.195) 0.195 3.889 ( 0.000 0.000 0.540) 0.540 3.918 ( 0.000 0.000 0.199) 0.199 4.155 ( 0.000 0.000 0.187) 0.187 4.860 ( 0.000 0.000 -0.108) 0.108 4.916 ( 0.000 0.000 -0.078) 0.078 5.527 ( 0.000 0.000 -0.019) 0.019 5.830 ( 0.000 0.000 -0.070) 0.070 ======================= Grid point 118 (37/105) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 7.761 0.000 4.911) 9.185 0.405 ( 13.967 0.000 4.213) 14.588 0.674 ( 27.717 0.000 2.571) 27.836 1.026 ( -0.270 0.000 -4.115) 4.124 1.175 ( -0.116 0.000 2.198) 2.201 1.541 ( 10.940 0.000 -1.067) 10.992 1.609 ( 0.177 0.000 -1.743) 1.751 2.096 ( -0.700 0.000 0.129) 0.712 2.923 ( 5.750 0.000 -2.360) 6.216 2.990 ( 6.719 0.000 -0.241) 6.723 3.819 ( -0.937 0.000 1.043) 1.403 3.909 ( -0.657 0.000 -0.335) 0.737 4.229 ( 6.544 0.000 0.391) 6.556 4.382 ( 30.195 0.000 -24.523) 38.898 4.802 ( -4.922 0.000 -0.290) 4.930 4.930 ( 1.425 0.000 -0.026) 1.425 5.329 ( -14.584 0.000 2.811) 14.852 5.815 ( -1.405 0.000 -0.038) 1.406 ======================= Grid point 119 (38/105) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 12.635 0.000 0.486) 12.645 0.686 ( 12.852 0.000 2.027) 13.010 1.017 ( -0.475 0.000 -4.065) 4.092 1.176 ( 0.452 0.000 1.719) 1.777 1.182 ( 20.982 0.000 -0.680) 20.993 1.609 ( 2.632 0.000 -0.421) 2.665 1.829 ( 14.539 0.000 0.478) 14.547 2.073 ( -1.546 0.000 -0.103) 1.549 3.025 ( 4.451 0.000 -1.101) 4.585 3.124 ( 6.400 0.000 0.813) 6.451 3.792 ( -1.242 0.000 2.106) 2.445 3.892 ( -1.160 0.000 -0.770) 1.392 4.384 ( 7.971 0.000 0.344) 7.978 4.566 ( -6.783 0.000 -4.261) 8.010 4.757 ( -2.600 0.000 -1.309) 2.911 4.974 ( 2.894 0.000 0.072) 2.895 5.089 ( -6.086 0.000 -5.700) 8.338 5.773 ( -2.720 0.000 0.028) 2.720 ======================= Grid point 120 (39/105) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 13.364 0.000 -2.158) 13.537 0.877 ( 4.837 0.000 0.188) 4.840 1.014 ( 0.201 0.000 -1.338) 1.353 1.220 ( 4.968 0.000 0.127) 4.970 1.449 ( 5.799 0.000 -2.101) 6.168 1.772 ( 13.041 0.000 1.072) 13.085 2.032 ( -2.652 0.000 -0.234) 2.663 2.097 ( 11.352 0.000 1.166) 11.412 3.107 ( 3.798 0.000 -0.619) 3.848 3.238 ( 4.880 0.000 -0.326) 4.891 3.767 ( -1.779 0.000 1.705) 2.464 3.847 ( -3.725 0.000 -0.303) 3.737 4.404 ( -6.142 0.000 -1.098) 6.240 4.504 ( -0.991 0.000 0.097) 0.996 4.614 ( -3.893 0.000 3.298) 5.102 5.047 ( 4.318 0.000 0.109) 4.320 5.051 ( -1.141 0.000 -6.761) 6.857 5.706 ( -3.894 0.000 0.065) 3.894 ======================= Grid point 121 (40/105) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -0.326 0.000 -1.901) 1.928 1.003 ( -1.566 0.000 1.475) 2.151 1.031 ( 12.394 0.000 -3.155) 12.789 1.377 ( 9.443 0.000 -0.191) 9.445 1.511 ( 1.348 0.000 0.422) 1.413 1.964 ( -4.058 0.000 -0.123) 4.060 2.035 ( 11.732 0.000 -0.669) 11.751 2.272 ( 5.919 0.000 1.375) 6.077 3.184 ( 3.910 0.000 -0.954) 4.025 3.325 ( 3.834 0.000 -1.012) 3.965 3.684 ( -6.412 0.000 -0.299) 6.419 3.745 ( -6.452 0.000 2.037) 6.766 4.345 ( 0.272 0.000 -0.316) 0.417 4.403 ( -2.633 0.000 0.967) 2.805 4.644 ( 1.684 0.000 1.039) 1.979 4.993 ( -4.695 0.000 -3.339) 5.761 5.146 ( 5.467 0.000 0.046) 5.467 5.617 ( -4.905 0.000 0.034) 4.905 ======================= Grid point 122 (41/105) ======================= q-point: ( 0.42 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.143 0.000 -1.221) 1.229 0.960 ( -2.378 0.000 1.135) 2.635 1.260 ( 9.964 0.000 -1.922) 10.148 1.507 ( -1.957 0.000 1.544) 2.493 1.567 ( 8.978 0.000 0.237) 8.981 1.866 ( -5.698 0.000 0.157) 5.700 2.228 ( 7.220 0.000 -1.314) 7.339 2.343 ( 1.263 0.000 0.820) 1.506 3.271 ( 4.919 0.000 -1.479) 5.137 3.395 ( 3.127 0.000 -0.543) 3.174 3.557 ( -5.328 0.000 0.738) 5.379 3.580 ( -9.143 0.000 1.093) 9.208 4.389 ( 3.334 0.000 -0.145) 3.338 4.428 ( 3.372 0.000 0.462) 3.404 4.656 ( 0.408 0.000 0.531) 0.670 4.868 ( -7.324 0.000 -1.373) 7.452 5.264 ( 6.106 0.000 -0.051) 6.106 5.510 ( -5.700 0.000 -0.042) 5.700 ======================= Grid point 123 (42/105) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -1.596 0.000 0.059) 1.597 0.918 ( 1.596 0.000 0.059) 1.597 1.425 ( -6.214 0.000 0.369) 6.225 1.425 ( 6.214 0.000 0.369) 6.225 1.733 ( -7.422 0.000 0.357) 7.431 1.733 ( 7.422 0.000 0.357) 7.431 2.328 ( -2.760 0.000 -0.484) 2.803 2.328 ( 2.760 0.000 -0.484) 2.803 3.391 ( -6.614 0.000 -1.020) 6.693 3.391 ( 6.614 0.000 -1.020) 6.693 3.475 ( -2.535 0.000 1.023) 2.733 3.475 ( 2.535 0.000 1.023) 2.733 4.451 ( -1.861 0.000 0.018) 1.861 4.451 ( 1.861 0.000 0.018) 1.861 4.720 ( -6.333 0.000 -0.139) 6.335 4.720 ( 6.333 0.000 -0.139) 6.335 5.389 ( -6.154 0.000 -0.088) 6.155 5.389 ( 6.154 0.000 -0.088) 6.155 ======================= Grid point 130 (43/105) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 5.677 4.096) 7.000 0.394 ( 0.000 13.185 4.075) 13.801 0.722 ( 0.000 21.164 3.191) 21.403 1.076 ( 0.000 1.527 -3.431) 3.755 1.330 ( 0.000 11.850 -0.908) 11.884 1.401 ( 0.000 -0.968 -1.522) 1.804 1.679 ( 0.000 11.018 -2.011) 11.200 2.335 ( 0.000 20.958 -0.142) 20.958 2.761 ( 0.000 0.358 0.957) 1.021 2.887 ( 0.000 -0.648 -0.691) 0.948 3.725 ( 0.000 5.306 -0.089) 5.307 3.826 ( 0.000 -1.850 -0.038) 1.850 3.898 ( 0.000 -1.568 0.184) 1.579 4.135 ( 0.000 -1.813 0.112) 1.817 4.812 ( 0.000 -0.667 -2.608) 2.692 5.092 ( 0.000 -4.075 7.474) 8.512 5.812 ( 0.000 9.970 -7.350) 12.386 6.149 ( 0.000 24.070 -23.762) 33.823 ======================= Grid point 131 (44/105) ======================= q-point: ( 0.08 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 6.939 5.016 1.946) 8.781 0.658 ( 14.029 9.943 3.171) 17.485 0.832 ( 13.831 12.493 1.681) 18.714 1.066 ( -0.689 1.787 -3.298) 3.813 1.309 ( -0.570 12.552 0.300) 12.568 1.531 ( 11.386 -0.915 -0.860) 11.455 1.674 ( 0.322 11.093 -1.136) 11.156 2.322 ( -1.091 20.334 -0.096) 20.364 2.895 ( 7.390 -2.181 -1.113) 7.785 2.972 ( 7.229 -0.951 0.168) 7.293 3.813 ( -1.296 -1.652 0.835) 2.260 3.839 ( 1.168 -4.593 0.852) 4.815 4.074 ( 20.284 -7.576 -6.155) 22.510 4.213 ( 6.927 -1.589 0.345) 7.115 4.749 ( -6.045 -0.653 -2.195) 6.464 5.014 ( -7.609 -5.150 7.127) 11.628 5.775 ( -4.369 16.664 -10.213) 20.027 5.967 ( -11.579 19.134 -8.133) 23.797 ======================= Grid point 132 (45/105) ======================= q-point: ( 0.17 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 12.203 3.354 -0.497) 12.665 0.829 ( 5.654 6.729 2.362) 9.101 1.047 ( -0.649 1.499 -2.448) 2.943 1.196 ( 15.078 3.771 0.006) 15.542 1.338 ( 4.416 10.252 -0.940) 11.202 1.708 ( 5.510 14.404 0.142) 15.423 1.807 ( 12.980 -1.017 0.393) 13.025 2.300 ( -0.783 19.769 -0.049) 19.784 3.020 ( 5.267 -0.401 -0.729) 5.332 3.122 ( 7.005 0.092 0.543) 7.027 3.781 ( -1.423 -1.130 1.741) 2.516 3.842 ( -0.460 -4.204 -0.177) 4.233 4.369 ( 8.614 -1.776 -0.100) 8.795 4.445 ( 13.093 -12.123 -5.514) 18.676 4.589 ( -8.770 -1.026 -0.918) 8.878 4.804 ( -11.973 -6.399 5.389) 14.606 5.636 ( -7.302 27.008 -8.419) 29.217 5.824 ( -4.085 4.734 0.458) 6.269 ======================= Grid point 133 (46/105) ======================= q-point: ( 0.25 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 12.675 2.146 -2.222) 13.046 0.903 ( 1.940 1.402 0.169) 2.399 1.029 ( -1.111 0.440 -0.292) 1.230 1.383 ( 7.148 11.463 0.012) 13.509 1.474 ( 5.801 2.671 -1.927) 6.671 1.899 ( 12.312 15.181 0.726) 19.560 2.016 ( 6.279 -0.605 0.802) 6.359 2.311 ( 2.500 18.687 0.151) 18.854 3.115 ( 4.230 0.763 -0.507) 4.328 3.243 ( 4.983 0.681 -0.351) 5.042 3.752 ( -2.081 -1.526 1.081) 2.797 3.810 ( -2.898 -3.130 0.319) 4.278 4.408 ( -6.201 0.443 -1.041) 6.304 4.475 ( -5.593 -3.223 0.487) 6.474 4.564 ( 2.353 -3.835 1.655) 4.794 4.702 ( 4.955 -11.901 -1.620) 12.993 5.520 ( -4.249 23.100 -3.561) 23.756 5.748 ( -3.767 3.574 0.247) 5.199 ======================= Grid point 134 (47/105) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.093 -0.387 -1.550) 1.600 0.988 ( -0.845 -1.203 1.241) 1.924 1.064 ( 10.841 3.133 -2.879) 11.646 1.514 ( 3.798 2.886 0.718) 4.824 1.579 ( 6.741 12.910 -0.611) 14.577 2.051 ( -0.881 5.530 0.489) 5.621 2.147 ( 10.508 12.271 -0.402) 16.160 2.385 ( 3.564 13.172 0.729) 13.665 3.196 ( 3.984 1.232 -0.850) 4.256 3.328 ( 3.605 0.406 -0.924) 3.744 3.663 ( -6.350 -2.020 -0.371) 6.673 3.727 ( -5.899 -1.673 2.050) 6.465 4.338 ( -2.022 -3.864 0.425) 4.382 4.348 ( -1.233 -1.644 0.111) 2.058 4.638 ( 2.398 -0.564 0.756) 2.577 4.776 ( 1.356 -10.109 -1.791) 10.356 5.460 ( -1.624 19.041 -1.251) 19.151 5.668 ( -4.182 4.379 0.125) 6.056 ======================= Grid point 135 (48/105) ======================= q-point: ( 0.42 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.114 -0.254 -1.105) 1.140 0.949 ( -2.122 -1.004 0.899) 2.514 1.283 ( 9.847 2.521 -1.780) 10.319 1.529 ( -1.727 1.936 1.474) 2.984 1.740 ( 8.081 13.712 -0.132) 15.916 1.997 ( -4.138 9.769 0.394) 10.616 2.321 ( 6.429 10.464 -1.077) 12.329 2.428 ( 0.613 10.084 0.620) 10.121 3.282 ( 4.679 1.061 -1.315) 4.974 3.393 ( 2.836 -0.216 -0.536) 2.894 3.541 ( -5.048 -1.528 0.796) 5.334 3.570 ( -8.599 -0.866 0.912) 8.691 4.358 ( 3.249 -5.656 0.337) 6.532 4.375 ( 2.351 -1.820 -0.093) 2.974 4.658 ( 0.198 0.240 0.372) 0.484 4.755 ( -3.065 -6.918 -1.050) 7.639 5.457 ( 1.245 14.394 -0.348) 14.452 5.582 ( -4.175 6.274 0.057) 7.537 ======================= Grid point 136 (49/105) ======================= q-point: (-0.50 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -1.343 -0.526 -0.073) 1.444 0.912 ( 1.343 -0.526 -0.073) 1.444 1.448 ( -6.217 2.318 0.348) 6.645 1.448 ( 6.217 2.318 0.348) 6.645 1.889 ( -6.463 12.246 0.196) 13.848 1.889 ( 6.463 12.246 0.196) 13.848 2.409 ( -2.542 9.417 -0.406) 9.762 2.409 ( 2.542 9.417 -0.406) 9.762 3.393 ( -5.941 0.198 -0.931) 6.017 3.393 ( 5.941 0.198 -0.931) 6.017 3.466 ( -2.128 -0.818 0.929) 2.462 3.466 ( 2.128 -0.818 0.929) 2.462 4.405 ( -0.316 -4.440 0.034) 4.452 4.405 ( 0.316 -4.440 0.034) 4.452 4.683 ( -2.939 -2.145 -0.224) 3.646 4.683 ( 2.939 -2.145 -0.224) 3.646 5.505 ( -3.305 9.644 -0.055) 10.195 5.505 ( 3.305 9.644 -0.055) 10.195 ======================= Grid point 143 (50/105) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 9.071 -2.961) 9.542 0.662 ( 0.000 12.819 1.413) 12.896 0.933 ( 0.000 3.737 2.309) 4.393 1.092 ( 0.000 0.786 -1.269) 1.493 1.370 ( 0.000 -2.156 -1.015) 2.383 1.423 ( 0.000 -0.935 -0.768) 1.210 2.204 ( 0.000 34.421 -1.086) 34.438 2.771 ( 0.000 0.592 0.690) 0.909 2.832 ( 0.000 25.901 -0.254) 25.902 2.869 ( 0.000 -1.126 -0.521) 1.241 3.807 ( 0.000 -0.492 -0.992) 1.108 3.856 ( 0.000 7.065 0.107) 7.066 3.858 ( 0.000 -2.288 0.288) 2.306 4.094 ( 0.000 -1.919 -0.053) 1.920 4.808 ( 0.000 0.507 -2.957) 3.000 4.990 ( 0.000 -3.678 5.000) 6.207 5.922 ( 0.000 2.139 1.430) 2.573 6.398 ( 0.000 2.664 -13.452) 13.713 ======================= Grid point 144 (51/105) ======================= q-point: ( 0.08 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 5.218 8.550 -2.795) 10.400 0.829 ( 9.491 7.555 2.563) 12.398 0.991 ( 9.175 5.174 0.834) 10.566 1.081 ( -0.888 0.585 -1.440) 1.790 1.412 ( -0.722 -0.728 -0.965) 1.409 1.503 ( 11.714 -1.966 -0.513) 11.889 2.192 ( 0.084 33.117 -0.053) 33.117 2.770 ( -2.710 17.912 0.039) 18.116 2.871 ( 7.720 0.389 0.043) 7.730 2.992 ( 8.250 6.557 -0.286) 10.542 3.766 ( -1.378 -0.788 -0.317) 1.619 3.809 ( -2.193 -1.179 1.422) 2.867 4.038 ( 12.020 1.474 -2.367) 12.339 4.178 ( 7.387 -1.599 0.250) 7.562 4.746 ( -5.896 0.529 -2.494) 6.423 4.908 ( -7.925 -3.711 4.568) 9.871 5.906 ( -1.509 2.159 1.118) 2.862 6.281 ( -9.790 7.394 -9.914) 15.774 ======================= Grid point 145 (52/105) ======================= q-point: ( 0.17 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 10.170 6.468 -2.337) 12.277 0.910 ( 1.467 2.573 2.776) 4.059 1.060 ( -1.151 0.401 -1.101) 1.643 1.304 ( 16.629 6.263 -0.010) 17.769 1.413 ( 1.415 -0.469 -1.427) 2.064 1.773 ( 13.474 -1.693 0.115) 13.580 2.240 ( 4.823 31.020 0.639) 31.399 2.733 ( -0.803 19.105 0.126) 19.122 3.023 ( 6.823 1.361 -0.259) 6.962 3.161 ( 7.727 5.627 0.025) 9.559 3.744 ( -1.326 -2.153 0.030) 2.529 3.774 ( -1.070 -2.235 1.116) 2.717 4.290 ( 11.739 -2.483 -2.836) 12.329 4.358 ( 9.522 -0.948 0.406) 9.577 4.588 ( -9.155 0.361 -1.203) 9.240 4.692 ( -12.502 -3.775 3.249) 13.457 5.866 ( -2.396 2.377 0.552) 3.420 6.076 ( -9.381 12.810 -5.072) 16.668 ======================= Grid point 146 (53/105) ======================= q-point: ( 0.25 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 7.969 2.357 -2.159) 8.586 0.936 ( 2.241 1.859 1.801) 3.424 1.040 ( -0.117 1.676 -0.918) 1.915 1.459 ( 3.783 -0.563 -0.216) 3.830 1.604 ( 12.028 7.414 -0.933) 14.160 2.002 ( 8.552 -0.845 0.715) 8.623 2.377 ( 8.204 28.046 0.436) 29.225 2.741 ( 1.421 20.623 0.029) 20.671 3.143 ( 5.122 2.429 -0.358) 5.680 3.286 ( 4.539 4.595 -0.284) 6.465 3.706 ( -2.927 -2.741 -0.414) 4.032 3.749 ( -1.728 -2.642 1.419) 3.461 4.382 ( -10.122 -3.699 0.759) 10.804 4.431 ( -6.619 0.954 -0.343) 6.696 4.495 ( 7.544 -2.659 -1.652) 8.168 4.566 ( 5.648 -2.662 0.941) 6.315 5.813 ( -2.772 3.038 0.221) 4.118 5.915 ( -6.579 14.411 -2.418) 16.025 ======================= Grid point 147 (54/105) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.045 -0.501 -0.709) 0.869 0.960 ( -1.384 -1.444 0.764) 2.141 1.155 ( 10.170 5.763 -2.237) 11.902 1.538 ( 3.351 0.301 0.870) 3.475 1.809 ( 8.708 8.468 -0.957) 12.184 2.116 ( 2.995 1.358 1.030) 3.446 2.545 ( 7.796 24.809 -0.187) 26.005 2.773 ( 1.250 21.844 0.195) 21.881 3.234 ( 4.044 2.703 -0.595) 4.901 3.351 ( 2.311 2.457 -0.633) 3.432 3.610 ( -5.942 -2.831 -0.275) 6.588 3.686 ( -5.300 -2.297 1.557) 5.982 4.224 ( -3.458 -5.040 0.511) 6.134 4.345 ( -1.815 0.008 -0.244) 1.832 4.611 ( 3.745 -2.264 -1.375) 4.587 4.663 ( 2.866 -0.921 0.524) 3.055 5.757 ( -2.621 4.264 0.149) 5.007 5.805 ( -4.495 13.618 -1.142) 14.386 ======================= Grid point 148 (55/105) ======================= q-point: ( 0.42 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.019 -0.612 -0.732) 0.954 0.925 ( -1.710 -1.255 0.242) 2.135 1.357 ( 9.137 4.546 -1.416) 10.303 1.570 ( -0.557 1.886 1.292) 2.353 1.967 ( 6.924 7.858 -0.652) 10.494 2.136 ( -0.850 3.878 0.739) 4.038 2.674 ( 4.767 22.877 -0.598) 23.376 2.777 ( -0.865 22.360 0.368) 22.380 3.313 ( 3.941 2.099 -0.856) 4.546 3.390 ( 1.627 0.082 -0.515) 1.709 3.501 ( -4.325 -2.282 0.729) 4.945 3.548 ( -7.236 -1.303 0.549) 7.373 4.233 ( 3.005 -5.675 0.260) 6.427 4.329 ( -0.565 -2.677 -0.176) 2.742 4.655 ( 1.072 -0.807 -1.005) 1.676 4.685 ( -0.215 0.911 0.149) 0.948 5.713 ( -1.540 6.133 0.144) 6.325 5.732 ( -2.618 11.395 -0.416) 11.699 ======================= Grid point 149 (56/105) ======================= q-point: (-0.50 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.904 -0.862 -0.356) 1.299 0.898 ( 0.904 -0.862 -0.356) 1.299 1.508 ( -5.509 3.371 0.246) 6.463 1.508 ( 5.509 3.371 0.246) 6.463 2.083 ( -4.328 6.138 0.035) 7.511 2.083 ( 4.328 6.138 0.035) 7.511 2.743 ( -2.429 22.248 -0.177) 22.381 2.743 ( 2.429 22.248 -0.177) 22.381 3.397 ( -3.429 0.026 -0.613) 3.483 3.397 ( 3.429 0.026 -0.613) 3.483 3.447 ( -0.717 -0.842 0.585) 1.251 3.447 ( 0.717 -0.842 0.585) 1.251 4.299 ( -2.686 -5.338 0.079) 5.976 4.299 ( 2.686 -5.338 0.079) 5.976 4.672 ( -0.808 1.165 -0.502) 1.504 4.672 ( 0.808 1.165 -0.502) 1.504 5.701 ( -0.452 8.625 0.006) 8.637 5.701 ( 0.452 8.625 0.006) 8.637 ======================= Grid point 156 (57/105) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 7.856 -6.519) 10.208 0.897 ( 0.000 10.502 0.430) 10.511 0.939 ( 0.000 -2.403 -0.491) 2.453 1.134 ( 0.000 3.479 1.794) 3.914 1.312 ( 0.000 -3.716 -0.444) 3.743 1.374 ( 0.000 -3.287 0.515) 3.327 2.784 ( 0.000 0.715 0.369) 0.804 2.844 ( 0.000 -1.281 -0.312) 1.318 2.856 ( 0.000 28.504 -0.821) 28.516 3.280 ( 0.000 16.856 0.512) 16.863 3.797 ( 0.000 -0.606 -0.470) 0.767 3.813 ( 0.000 -2.031 0.329) 2.058 3.982 ( 0.000 5.041 0.183) 5.045 4.068 ( 0.000 -0.603 -0.153) 0.622 4.850 ( 0.000 3.957 -1.966) 4.418 4.968 ( 0.000 1.097 2.688) 2.904 5.927 ( 0.000 -0.611 1.279) 1.417 6.332 ( 0.000 -7.932 -3.071) 8.505 ======================= Grid point 157 (58/105) ======================= q-point: ( 0.08 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 3.986 7.270 -5.579) 9.994 0.917 ( 1.025 0.170 1.081) 1.499 1.087 ( 9.031 5.153 -0.486) 10.409 1.133 ( 4.457 4.908 1.249) 6.746 1.367 ( -0.437 -3.130 0.101) 3.161 1.451 ( 12.145 -3.313 -0.200) 12.590 2.729 ( -1.508 13.338 0.652) 13.438 2.874 ( 2.520 -0.348 -0.011) 2.544 2.977 ( 7.797 15.151 -0.707) 17.054 3.306 ( 2.678 15.533 0.359) 15.766 3.760 ( -2.487 -0.245 -0.402) 2.531 3.779 ( -2.306 -1.594 0.782) 2.910 4.091 ( 8.742 3.118 -0.771) 9.314 4.158 ( 7.975 -0.290 0.154) 7.981 4.786 ( -6.142 3.757 -1.430) 7.341 4.886 ( -7.870 1.193 2.255) 8.273 5.916 ( -1.044 -0.218 1.011) 1.470 6.288 ( -3.996 -5.404 -2.529) 7.181 ======================= Grid point 158 (59/105) ======================= q-point: ( 0.17 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 7.189 5.048 -3.682) 9.524 0.937 ( 0.783 -0.328 1.908) 2.088 1.095 ( -0.426 3.596 0.458) 3.649 1.358 ( 2.682 -2.526 0.139) 3.687 1.451 ( 15.154 6.043 -0.712) 16.330 1.731 ( 14.072 -2.638 -0.013) 14.317 2.749 ( 3.349 15.824 0.730) 16.191 2.931 ( 3.125 2.592 0.109) 4.062 3.128 ( 6.836 11.125 -0.506) 13.067 3.382 ( 4.322 12.266 0.204) 13.006 3.715 ( -2.143 -0.806 -0.348) 2.316 3.736 ( -1.784 -1.650 0.798) 2.558 4.286 ( 9.801 1.488 -1.473) 10.022 4.352 ( 10.387 0.222 0.609) 10.407 4.614 ( -10.538 3.203 0.359) 11.020 4.675 ( -11.835 1.609 0.570) 11.957 5.888 ( -1.609 0.674 0.546) 1.827 6.191 ( -5.205 -0.816 -1.685) 5.531 ======================= Grid point 159 (60/105) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 2.854 1.065 -1.248) 3.292 0.946 ( 0.162 -0.758 1.261) 1.480 1.127 ( 4.783 6.220 -0.340) 7.854 1.424 ( 4.542 -2.701 -0.039) 5.284 1.741 ( 12.338 6.259 -0.502) 13.844 1.978 ( 9.849 -1.696 0.395) 10.002 2.851 ( 6.286 15.874 0.254) 17.075 3.006 ( 4.370 5.641 -0.196) 7.139 3.246 ( 4.821 9.062 -0.348) 10.271 3.452 ( 2.041 9.613 0.002) 9.827 3.663 ( -3.413 -1.276 -0.595) 3.692 3.702 ( -1.884 -2.058 1.016) 2.970 4.357 ( -11.265 1.763 0.970) 11.443 4.463 ( -7.031 1.101 -0.900) 7.173 4.479 ( 6.000 2.019 -0.750) 6.375 4.553 ( 8.124 1.168 0.656) 8.234 5.853 ( -1.835 1.557 0.291) 2.424 6.086 ( -5.155 2.403 -1.220) 5.817 ======================= Grid point 160 (61/105) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.422 -0.149 -0.025) 0.448 0.932 ( -1.434 -1.366 0.182) 1.989 1.279 ( 8.926 6.214 -1.187) 10.940 1.526 ( 4.845 -1.528 0.782) 5.140 1.946 ( 8.215 5.669 -0.692) 10.005 2.124 ( 4.816 -0.384 0.796) 4.897 2.985 ( 6.585 15.565 -0.265) 16.903 3.101 ( 4.614 8.444 -0.244) 9.626 3.325 ( 3.114 7.308 -0.278) 7.948 3.460 ( -0.976 7.942 -0.102) 8.002 3.567 ( -5.769 -1.199 -0.218) 5.896 3.637 ( -5.113 -2.451 0.864) 5.735 4.179 ( -4.697 1.197 0.280) 4.855 4.343 ( -4.132 -0.416 -0.202) 4.158 4.604 ( 4.960 2.150 -1.244) 5.547 4.684 ( 4.525 2.368 0.500) 5.132 5.817 ( -1.532 2.162 0.240) 2.661 5.983 ( -4.998 3.688 -0.889) 6.275 ======================= Grid point 161 (62/105) ======================= q-point: ( 0.42 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.187 -0.522 -0.385) 0.675 0.901 ( -1.387 -1.097 -0.369) 1.807 1.452 ( 7.631 4.580 -0.861) 8.941 1.594 ( 1.400 0.334 0.997) 1.751 2.083 ( 5.395 4.328 -0.522) 6.936 2.181 ( 0.918 1.034 0.691) 1.545 3.102 ( 4.743 16.336 -0.504) 17.018 3.175 ( 2.221 13.236 0.339) 13.425 3.375 ( 1.689 4.795 -0.147) 5.086 3.420 ( -2.631 4.265 -0.314) 5.021 3.462 ( -3.641 -1.200 0.316) 3.846 3.521 ( -5.014 -1.182 0.216) 5.156 4.159 ( 1.616 -1.383 0.063) 2.128 4.275 ( -3.048 -2.619 -0.107) 4.021 4.683 ( 3.072 3.759 -1.110) 4.980 4.738 ( 0.973 3.854 -0.159) 3.978 5.799 ( -0.084 2.578 0.218) 2.588 5.888 ( -4.227 3.646 -0.428) 5.598 ======================= Grid point 162 (63/105) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -0.620 -0.798 -0.600) 1.175 0.881 ( 0.620 -0.798 -0.600) 1.175 1.570 ( -3.747 2.581 0.172) 4.553 1.570 ( 3.747 2.581 0.172) 4.553 2.164 ( -2.527 2.586 0.098) 3.617 2.164 ( 2.527 2.586 0.098) 3.617 3.174 ( -2.201 17.552 0.147) 17.690 3.174 ( 2.201 17.552 0.147) 17.690 3.386 ( -0.695 -1.004 -0.077) 1.223 3.386 ( 0.695 -1.004 -0.077) 1.223 3.451 ( -2.106 1.814 -0.056) 2.780 3.451 ( 2.106 1.814 -0.056) 2.780 4.212 ( -3.152 -3.140 0.053) 4.449 4.212 ( 3.152 -3.140 0.053) 4.449 4.730 ( -1.498 4.564 -0.833) 4.875 4.730 ( 1.498 4.564 -0.833) 4.875 5.821 ( -2.286 3.083 0.019) 3.837 5.821 ( 2.286 3.083 0.019) 3.837 ======================= Grid point 169 (64/105) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 6.539 -6.515) 9.231 0.860 ( 0.000 -5.156 -4.025) 6.541 1.082 ( 0.000 7.973 0.128) 7.974 1.216 ( 0.000 4.349 3.058) 5.317 1.218 ( 0.000 -5.671 -0.058) 5.671 1.301 ( 0.000 -4.000 2.173) 4.552 2.800 ( 0.000 0.867 0.093) 0.872 2.820 ( 0.000 -1.115 -0.116) 1.121 3.304 ( 0.000 15.574 -0.383) 15.579 3.459 ( 0.000 0.562 0.496) 0.750 3.781 ( 0.000 -0.681 0.509) 0.850 3.784 ( 0.000 -0.809 0.185) 0.830 4.050 ( 0.000 1.800 0.077) 1.802 4.065 ( 0.000 -0.047 -0.082) 0.094 4.949 ( 0.000 4.765 -0.416) 4.783 4.997 ( 0.000 0.381 1.585) 1.630 5.955 ( 0.000 4.824 0.679) 4.871 6.127 ( 0.000 -11.071 0.549) 11.084 ======================= Grid point 170 (65/105) ======================= q-point: ( 0.08 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 2.604 5.772 -5.393) 8.318 0.867 ( 1.204 -4.196 -2.851) 5.214 1.193 ( 0.535 4.912 2.013) 5.335 1.242 ( 9.234 3.971 0.540) 10.066 1.302 ( 2.719 -2.044 1.433) 3.691 1.370 ( 12.741 -4.704 0.077) 13.582 2.826 ( 2.589 1.818 0.297) 3.178 2.855 ( 3.251 -1.213 0.045) 3.470 3.332 ( 2.579 14.127 -0.385) 14.366 3.473 ( 1.388 0.593 0.382) 1.557 3.750 ( -2.426 -0.516 0.143) 2.485 3.752 ( -2.189 -0.879 0.482) 2.408 4.142 ( 7.900 1.722 -0.237) 8.089 4.159 ( 8.209 -0.049 0.020) 8.209 4.880 ( -6.593 4.419 -0.248) 7.941 4.919 ( -7.372 0.774 1.343) 7.533 5.951 ( -0.451 4.958 0.585) 5.013 6.116 ( -1.069 -10.177 0.420) 10.241 ======================= Grid point 171 (66/105) ======================= q-point: ( 0.17 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 4.085 3.609 -2.953) 6.199 0.903 ( 1.838 -2.630 -0.848) 3.319 1.190 ( 0.775 5.165 1.504) 5.435 1.286 ( 1.436 -4.300 0.795) 4.603 1.570 ( 15.646 5.424 -0.178) 16.561 1.665 ( 14.894 -3.979 -0.083) 15.417 2.902 ( 4.815 3.108 0.286) 5.739 2.939 ( 4.858 -0.909 0.065) 4.943 3.396 ( 3.439 11.416 -0.330) 11.927 3.513 ( 2.351 0.239 0.174) 2.370 3.703 ( -2.225 -0.342 0.005) 2.251 3.709 ( -1.927 -0.969 0.400) 2.194 4.326 ( 9.431 1.980 -0.632) 9.657 4.352 ( 9.894 -0.532 0.197) 9.910 4.702 ( -10.218 3.822 0.262) 10.912 4.722 ( -11.233 1.864 0.621) 11.403 5.936 ( -0.979 5.129 0.373) 5.235 6.085 ( -1.971 -8.186 0.083) 8.421 ======================= Grid point 172 (67/105) ======================= q-point: ( 0.25 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.874 1.269 -0.426) 1.599 0.922 ( -0.055 -1.420 0.282) 1.449 1.253 ( 5.604 5.845 0.209) 8.100 1.354 ( 5.239 -4.268 0.171) 6.759 1.852 ( 11.762 4.744 -0.156) 12.683 1.930 ( 10.901 -3.083 0.105) 11.329 3.016 ( 6.292 3.387 -0.129) 7.147 3.048 ( 5.866 -0.126 -0.252) 5.873 3.457 ( 2.344 8.869 -0.239) 9.176 3.551 ( 1.025 -0.259 -0.029) 1.057 3.654 ( -3.021 0.262 -0.161) 3.036 3.670 ( -2.283 -1.182 0.384) 2.599 4.416 ( -7.392 2.827 0.562) 7.934 4.456 ( -4.425 -1.226 -0.290) 4.601 4.563 ( 2.487 4.472 -0.115) 5.118 4.597 ( 5.461 1.586 -0.089) 5.687 5.910 ( -1.668 4.895 0.175) 5.175 6.036 ( -2.971 -6.119 -0.270) 6.808 ======================= Grid point 173 (68/105) ======================= q-point: ( 0.33 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -0.892 0.576 0.124) 1.069 0.907 ( -1.236 -1.137 0.036) 1.680 1.394 ( 7.556 5.018 -0.237) 9.073 1.477 ( 6.248 -3.296 0.426) 7.077 2.042 ( 7.175 3.841 -0.172) 8.141 2.100 ( 6.061 -2.016 0.355) 6.398 3.147 ( 6.415 3.058 -0.389) 7.117 3.170 ( 5.974 0.475 -0.401) 6.006 3.491 ( 1.082 6.323 -0.231) 6.419 3.553 ( -0.840 -0.218 -0.136) 0.878 3.571 ( -4.930 1.580 0.087) 5.178 3.601 ( -4.631 -0.787 0.400) 4.714 4.251 ( -6.313 4.467 0.214) 7.737 4.319 ( -5.988 -2.149 -0.024) 6.362 4.683 ( 5.877 4.529 -0.698) 7.453 4.728 ( 5.598 0.732 -0.206) 5.649 5.871 ( -2.014 3.912 0.068) 4.401 5.966 ( -3.790 -4.287 -0.394) 5.735 ======================= Grid point 174 (69/105) ======================= q-point: ( 0.42 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.572 0.144 -0.396) 0.710 0.882 ( -1.024 -0.783 -0.503) 1.383 1.532 ( 5.686 3.325 -0.166) 6.589 1.582 ( 3.576 -1.560 0.508) 3.934 2.151 ( 3.771 2.507 -0.071) 4.529 2.183 ( 2.303 -0.745 0.393) 2.452 3.266 ( 5.283 2.470 -0.309) 5.840 3.281 ( 4.856 0.761 -0.106) 4.917 3.454 ( -4.918 0.810 0.218) 4.989 3.475 ( -5.740 -0.702 0.177) 5.785 3.518 ( 0.423 5.642 0.028) 5.658 3.549 ( -0.864 2.815 -0.029) 2.945 4.173 ( -1.706 2.228 -0.026) 2.806 4.224 ( -3.627 -2.552 -0.035) 4.435 4.780 ( 3.632 4.506 -0.963) 5.867 4.810 ( 2.447 1.959 -0.639) 3.199 5.838 ( -1.016 2.078 0.047) 2.313 5.891 ( -3.416 -2.443 -0.239) 4.206 ======================= Grid point 175 (70/105) ======================= q-point: (-0.50 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.250 -0.325 -0.725) 0.833 0.869 ( 0.250 -0.325 -0.725) 0.833 1.606 ( -1.318 0.924 0.163) 1.618 1.606 ( 1.318 0.924 0.163) 1.618 2.197 ( -0.848 0.825 0.188) 1.198 2.197 ( 0.848 0.825 0.188) 1.198 3.362 ( -4.182 1.961 0.199) 4.623 3.362 ( 4.182 1.961 0.199) 4.623 3.370 ( -4.176 0.130 0.124) 4.180 3.370 ( 4.176 0.130 0.124) 4.180 3.532 ( -0.803 4.281 -0.142) 4.358 3.532 ( 0.803 4.281 -0.142) 4.358 4.172 ( -1.400 -0.920 -0.017) 1.676 4.172 ( 1.400 -0.920 -0.017) 1.676 4.826 ( -0.819 3.561 -1.009) 3.791 4.826 ( 0.819 3.561 -1.009) 3.791 5.840 ( -1.375 -0.262 -0.024) 1.400 5.840 ( 1.375 -0.262 -0.024) 1.400 ======================= Grid point 234 (71/105) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 0.000 3.652) 3.652 0.364 ( 0.000 0.000 3.988) 3.988 0.376 ( 0.000 0.000 3.876) 3.876 0.955 ( 0.000 0.000 -2.189) 2.189 1.210 ( 0.000 0.000 0.774) 0.774 1.373 ( 0.000 0.000 -1.184) 1.184 1.568 ( 0.000 0.000 -1.533) 1.533 2.108 ( 0.000 0.000 0.148) 0.148 2.783 ( 0.000 0.000 0.906) 0.906 2.875 ( 0.000 0.000 -0.722) 0.722 3.664 ( 0.000 0.000 -0.119) 0.119 3.902 ( 0.000 0.000 0.500) 0.500 3.920 ( 0.000 0.000 -0.046) 0.046 4.159 ( 0.000 0.000 0.114) 0.114 4.858 ( 0.000 0.000 -0.067) 0.067 4.914 ( 0.000 0.000 -0.048) 0.048 5.527 ( 0.000 0.000 -0.012) 0.012 5.828 ( 0.000 0.000 -0.043) 0.043 ======================= Grid point 235 (72/105) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 2.881 0.000 3.011) 4.168 0.493 ( 10.939 0.000 2.801) 11.292 0.721 ( 24.364 0.000 1.226) 24.395 0.948 ( -0.647 0.000 -2.355) 2.442 1.207 ( -0.246 0.000 0.739) 0.779 1.523 ( 12.324 0.000 -0.261) 12.327 1.567 ( 1.156 0.000 -1.598) 1.972 2.098 ( -0.908 0.000 0.079) 0.912 2.890 ( 6.714 0.000 -0.612) 6.742 2.981 ( 8.406 0.000 -0.377) 8.415 3.846 ( 2.385 0.000 1.176) 2.659 3.900 ( -1.308 0.000 -0.477) 1.392 4.063 ( 23.935 0.000 -6.236) 24.734 4.238 ( 6.792 0.000 0.220) 6.795 4.798 ( -5.307 0.000 -0.099) 5.308 4.930 ( 1.519 0.000 -0.016) 1.519 5.359 ( -14.795 0.000 0.479) 14.803 5.814 ( -1.346 0.000 -0.023) 1.346 ======================= Grid point 236 (73/105) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 9.140 0.000 0.421) 9.150 0.740 ( 12.277 0.000 2.232) 12.479 0.931 ( -0.749 0.000 -3.015) 3.107 1.163 ( 17.592 0.000 -0.701) 17.606 1.201 ( -0.179 0.000 0.590) 0.617 1.608 ( 5.415 0.000 0.154) 5.417 1.835 ( 15.665 0.000 0.107) 15.665 2.071 ( -1.768 0.000 -0.064) 1.769 3.009 ( 5.022 0.000 -0.357) 5.034 3.134 ( 6.058 0.000 0.162) 6.060 3.843 ( -1.088 0.000 1.908) 2.196 3.877 ( -1.119 0.000 -0.558) 1.251 4.392 ( 7.725 0.000 0.376) 7.734 4.446 ( 5.527 0.000 -4.653) 7.225 4.727 ( 2.706 0.000 -0.898) 2.851 4.975 ( 2.979 0.000 0.044) 2.979 5.019 ( -16.602 0.000 -0.972) 16.630 5.774 ( -2.657 0.000 0.018) 2.657 ======================= Grid point 237 (74/105) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 11.392 0.000 -1.333) 11.470 0.884 ( 0.102 0.000 0.360) 0.374 0.983 ( 6.270 0.000 -1.070) 6.360 1.222 ( 3.584 0.000 0.076) 3.584 1.406 ( 7.539 0.000 -1.278) 7.647 1.795 ( 11.804 0.000 0.724) 11.826 2.027 ( -2.670 0.000 -0.145) 2.674 2.120 ( 11.822 0.000 0.632) 11.839 3.096 ( 3.695 0.000 -0.304) 3.707 3.230 ( 3.859 0.000 -0.317) 3.872 3.795 ( -4.123 0.000 0.511) 4.155 3.852 ( -1.553 0.000 0.639) 1.679 4.381 ( -4.736 0.000 -0.747) 4.794 4.505 ( 0.323 0.000 0.024) 0.324 4.694 ( -7.085 0.000 3.389) 7.854 4.897 ( 3.722 0.000 -5.638) 6.756 5.049 ( 4.302 0.000 0.067) 4.302 5.708 ( -3.889 0.000 0.040) 3.890 ======================= Grid point 238 (75/105) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.342 0.000 -0.812) 0.881 0.970 ( 12.747 0.000 -1.771) 12.869 1.026 ( -1.241 0.000 0.546) 1.355 1.373 ( 9.880 0.000 -0.118) 9.881 1.514 ( 3.386 0.000 -0.037) 3.386 1.962 ( -3.827 0.000 -0.076) 3.828 2.026 ( 10.376 0.000 -0.177) 10.378 2.298 ( 5.750 0.000 0.718) 5.795 3.164 ( 3.229 0.000 -0.632) 3.290 3.306 ( 3.900 0.000 -0.531) 3.936 3.683 ( -6.237 0.000 0.066) 6.237 3.781 ( -6.366 0.000 0.978) 6.440 4.339 ( 0.634 0.000 -0.200) 0.665 4.422 ( -2.995 0.000 0.546) 3.044 4.671 ( 0.640 0.000 1.030) 1.213 4.919 ( -1.810 0.000 -2.439) 3.037 5.147 ( 5.368 0.000 0.028) 5.368 5.618 ( -4.969 0.000 0.021) 4.969 ======================= Grid point 239 (76/105) ======================= q-point: ( 0.42 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 1.111 0.000 -0.477) 1.209 0.978 ( -2.990 0.000 0.424) 3.020 1.225 ( 12.018 0.000 -0.915) 12.053 1.533 ( -1.868 0.000 0.653) 1.979 1.572 ( 9.292 0.000 0.146) 9.293 1.869 ( -5.405 0.000 0.097) 5.406 2.205 ( 7.263 0.000 -0.614) 7.289 2.356 ( 0.243 0.000 0.341) 0.418 3.241 ( 4.938 0.000 -0.874) 5.015 3.387 ( 3.874 0.000 -0.193) 3.879 3.571 ( -4.660 0.000 0.396) 4.677 3.600 ( -10.305 0.000 0.545) 10.320 4.386 ( 3.451 0.000 -0.066) 3.451 4.437 ( 2.801 0.000 0.259) 2.812 4.669 ( -0.126 0.000 0.465) 0.482 4.838 ( -5.695 0.000 -0.980) 5.778 5.263 ( 6.026 0.000 -0.031) 6.026 5.509 ( -5.775 0.000 -0.026) 5.775 ======================= Grid point 240 (77/105) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -2.570 0.000 0.037) 2.571 0.919 ( 2.570 0.000 0.037) 2.571 1.432 ( -7.983 0.000 0.231) 7.987 1.432 ( 7.983 0.000 0.231) 7.987 1.741 ( -7.355 0.000 0.220) 7.358 1.741 ( 7.355 0.000 0.220) 7.358 2.318 ( -3.877 0.000 -0.305) 3.889 2.318 ( 3.877 0.000 -0.305) 3.889 3.374 ( -7.580 0.000 -0.438) 7.592 3.374 ( 7.580 0.000 -0.438) 7.592 3.492 ( -2.744 0.000 0.440) 2.779 3.492 ( 2.744 0.000 0.440) 2.779 4.451 ( -2.079 0.000 0.011) 2.079 4.451 ( 2.079 0.000 0.011) 2.079 4.717 ( -5.225 0.000 -0.085) 5.226 4.717 ( 5.225 0.000 -0.085) 5.226 5.387 ( -6.162 0.000 -0.055) 6.163 5.387 ( 6.162 0.000 -0.055) 6.163 ======================= Grid point 247 (78/105) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 -0.784 2.701) 2.812 0.474 ( 0.000 9.644 2.312) 9.917 0.793 ( 0.000 19.497 2.403) 19.645 0.997 ( 0.000 3.569 -2.687) 4.468 1.322 ( 0.000 9.839 -0.072) 9.840 1.368 ( 0.000 -0.538 -1.034) 1.165 1.641 ( 0.000 12.165 -1.062) 12.212 2.332 ( 0.000 20.431 -0.107) 20.431 2.784 ( 0.000 0.118 0.813) 0.821 2.870 ( 0.000 -0.483 -0.651) 0.811 3.723 ( 0.000 5.497 -0.055) 5.498 3.830 ( 0.000 -3.715 0.269) 3.725 3.905 ( 0.000 -1.321 0.280) 1.351 4.137 ( 0.000 -1.955 0.069) 1.957 4.771 ( 0.000 -1.779 -1.012) 2.047 5.260 ( 0.000 -6.128 7.273) 9.511 5.540 ( 0.000 28.806 -11.090) 30.868 5.959 ( 0.000 6.938 -1.405) 7.079 ======================= Grid point 248 (79/105) ======================= q-point: ( 0.08 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 3.771 0.358 1.663) 4.137 0.728 ( 15.671 8.205 2.284) 17.836 0.873 ( 9.791 12.514 1.735) 15.984 0.986 ( -0.699 3.452 -3.117) 4.704 1.313 ( -0.500 9.400 0.067) 9.414 1.516 ( 12.781 -0.721 -0.361) 12.807 1.648 ( 1.264 13.148 -0.841) 13.235 2.320 ( -1.023 20.050 -0.070) 20.076 2.880 ( 6.894 -0.781 -0.264) 6.943 2.970 ( 8.215 -0.833 -0.196) 8.260 3.827 ( -0.317 -3.973 0.357) 4.002 3.869 ( 0.088 -1.635 1.695) 2.357 3.958 ( 16.828 -1.881 -3.721) 17.336 4.219 ( 7.071 -1.660 0.188) 7.265 4.715 ( -5.390 -1.814 -0.832) 5.748 5.164 ( -9.610 -8.489 5.518) 13.959 5.514 ( -2.006 31.469 -8.674) 32.704 5.909 ( -3.954 5.953 -0.444) 7.160 ======================= Grid point 249 (80/105) ======================= q-point: ( 0.17 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 9.949 1.680 -0.209) 10.092 0.898 ( 3.384 6.114 3.640) 7.879 0.979 ( 1.426 4.356 -3.578) 5.814 1.190 ( 14.850 3.373 -0.377) 15.233 1.322 ( 2.067 8.780 -0.383) 9.028 1.717 ( 6.923 15.416 0.466) 16.905 1.811 ( 14.104 -1.419 -0.042) 14.175 2.299 ( -0.748 19.820 -0.049) 19.834 3.008 ( 5.573 0.034 -0.260) 5.579 3.129 ( 6.656 -0.221 0.111) 6.661 3.813 ( -1.238 -3.226 0.578) 3.504 3.848 ( -0.905 -2.165 0.768) 2.469 4.318 ( 14.630 -8.098 -3.217) 17.028 4.385 ( 8.485 -1.210 -0.114) 8.572 4.576 ( -7.051 -2.641 -0.308) 7.535 4.900 ( -14.984 -7.773 2.698) 17.095 5.478 ( -1.523 28.979 -4.451) 29.359 5.829 ( -3.826 4.174 0.102) 5.663 ======================= Grid point 250 (81/105) ======================= q-point: ( 0.25 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 11.571 2.254 -1.315) 11.862 0.906 ( -0.726 1.945 0.075) 2.077 1.023 ( 1.111 0.854 -0.201) 1.416 1.383 ( 6.939 12.168 -0.002) 14.008 1.435 ( 7.172 2.797 -1.147) 7.783 1.915 ( 11.452 14.595 0.513) 18.559 2.031 ( 6.257 -0.308 0.403) 6.278 2.314 ( 3.025 18.339 0.082) 18.587 3.105 ( 4.061 0.914 -0.265) 4.171 3.235 ( 4.158 0.716 -0.288) 4.229 3.765 ( -3.843 -2.863 0.108) 4.794 3.830 ( -1.314 -2.021 0.963) 2.596 4.386 ( -4.494 0.582 -0.738) 4.591 4.482 ( -2.934 -2.481 0.163) 3.846 4.598 ( 5.452 -9.408 1.037) 10.923 4.666 ( -1.985 -6.674 -1.154) 7.058 5.451 ( -1.126 23.452 -1.944) 23.559 5.752 ( -3.885 3.713 0.103) 5.375 ======================= Grid point 251 (82/105) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.069 0.164 -0.659) 0.683 1.000 ( 9.401 2.322 -0.745) 9.712 1.015 ( 0.912 -0.169 -0.387) 1.005 1.525 ( 4.919 3.332 0.230) 5.945 1.566 ( 7.475 12.272 -0.413) 14.375 2.065 ( -1.233 6.595 0.511) 6.729 2.137 ( 9.609 12.496 -0.367) 15.768 2.400 ( 3.877 12.252 0.420) 12.858 3.178 ( 3.380 1.433 -0.569) 3.715 3.311 ( 3.637 0.590 -0.471) 3.715 3.661 ( -5.828 -2.097 0.025) 6.193 3.763 ( -6.210 -1.785 0.977) 6.535 4.338 ( 0.016 -0.127 -0.145) 0.193 4.358 ( -3.472 -5.602 0.427) 6.605 4.662 ( 1.703 -0.993 1.280) 2.350 4.730 ( 2.350 -9.334 -1.956) 9.822 5.435 ( -0.231 18.741 -0.716) 18.756 5.670 ( -4.243 4.508 0.070) 6.191 ======================= Grid point 252 (83/105) ======================= q-point: ( 0.42 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.819 -0.144 -0.478) 0.959 0.963 ( -2.725 -1.369 0.334) 3.068 1.252 ( 11.737 2.782 -0.829) 12.091 1.554 ( -1.739 1.830 0.625) 2.601 1.737 ( 8.471 13.038 -0.087) 15.548 2.005 ( -4.327 10.286 0.277) 11.163 2.301 ( 6.481 10.813 -0.539) 12.618 2.439 ( -0.092 9.789 0.257) 9.792 3.255 ( 4.693 1.375 -0.779) 4.952 3.385 ( 3.506 -0.195 -0.185) 3.517 3.555 ( -4.418 -1.540 0.362) 4.693 3.588 ( -9.746 -1.108 0.510) 9.822 4.366 ( 2.794 -4.908 0.322) 5.657 4.372 ( 2.533 -2.708 -0.175) 3.712 4.669 ( -0.466 0.053 0.510) 0.693 4.729 ( -2.006 -6.727 -0.931) 7.081 5.450 ( 1.728 14.145 -0.209) 14.252 5.583 ( -4.252 6.437 0.034) 7.715 ======================= Grid point 253 (84/105) ======================= q-point: (-0.50 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -2.215 -0.774 -0.045) 2.347 0.911 ( 2.215 -0.774 -0.045) 2.347 1.455 ( -7.860 2.245 0.215) 8.177 1.455 ( 7.860 2.245 0.215) 8.177 1.893 ( -6.746 11.999 0.123) 13.766 1.893 ( 6.746 11.999 0.123) 13.766 2.401 ( -3.481 9.592 -0.256) 10.207 2.401 ( 3.481 9.592 -0.256) 10.207 3.377 ( -6.795 0.356 -0.397) 6.816 3.377 ( 6.795 0.356 -0.397) 6.816 3.482 ( -2.359 -0.989 0.395) 2.588 3.482 ( 2.359 -0.989 0.395) 2.588 4.406 ( -0.247 -4.395 0.022) 4.402 4.406 ( 0.247 -4.395 0.022) 4.402 4.678 ( -2.006 -2.339 -0.138) 3.085 4.678 ( 2.006 -2.339 -0.138) 3.085 5.504 ( -3.472 9.704 -0.034) 10.307 5.504 ( 3.472 9.704 -0.034) 10.307 ======================= Grid point 260 (85/105) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 3.560 -0.938) 3.681 0.691 ( 0.000 11.209 0.904) 11.245 0.959 ( 0.000 0.719 0.076) 0.723 1.075 ( 0.000 4.579 -0.098) 4.580 1.348 ( 0.000 -1.520 -0.671) 1.661 1.408 ( 0.000 -0.108 -0.454) 0.467 2.185 ( 0.000 34.770 -0.491) 34.773 2.787 ( 0.000 0.219 0.578) 0.618 2.827 ( 0.000 26.441 -0.131) 26.441 2.856 ( 0.000 -0.866 -0.474) 0.987 3.788 ( 0.000 -0.866 -0.455) 0.978 3.858 ( 0.000 7.237 0.067) 7.238 3.869 ( 0.000 -2.143 0.441) 2.188 4.093 ( 0.000 -2.088 -0.034) 2.088 4.759 ( 0.000 0.782 -1.291) 1.509 5.079 ( 0.000 -6.784 2.457) 7.215 5.973 ( 0.000 3.552 3.348) 4.881 6.130 ( 0.000 14.248 -9.070) 16.890 ======================= Grid point 261 (86/105) ======================= q-point: ( 0.08 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 5.320 4.580 -1.097) 7.105 0.883 ( 12.690 7.175 1.676) 14.674 0.999 ( 6.325 2.107 -0.157) 6.668 1.052 ( -1.604 3.992 -0.789) 4.374 1.393 ( -1.027 -0.175 -0.520) 1.165 1.493 ( 12.440 -1.640 -0.307) 12.552 2.191 ( 1.206 33.520 -0.008) 33.542 2.771 ( -2.428 18.499 0.026) 18.658 2.872 ( 6.995 0.395 0.049) 7.007 2.985 ( 8.773 6.361 -0.214) 10.839 3.762 ( -1.103 -1.491 -0.061) 1.855 3.837 ( -2.065 -2.021 0.892) 3.024 3.993 ( 10.639 3.852 -1.275) 11.386 4.182 ( 7.722 -1.703 0.126) 7.908 4.705 ( -5.133 0.910 -1.076) 5.323 4.989 ( -8.735 -6.506 2.220) 11.115 5.945 ( -2.543 3.135 2.446) 4.720 6.077 ( -4.661 15.394 -6.950) 17.521 ======================= Grid point 262 (87/105) ======================= q-point: ( 0.17 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 10.287 4.914 -1.169) 11.460 0.975 ( 0.514 2.339 2.785) 3.673 1.027 ( -0.594 1.644 -1.906) 2.586 1.297 ( 16.559 6.756 -0.443) 17.890 1.390 ( 1.412 -0.447 -0.458) 1.550 1.776 ( 14.036 -1.861 0.070) 14.159 2.253 ( 5.027 31.168 0.371) 31.572 2.736 ( -0.898 19.389 0.062) 19.410 3.018 ( 6.753 1.390 -0.144) 6.896 3.160 ( 7.675 5.362 -0.033) 9.363 3.742 ( -1.228 -2.857 -0.086) 3.111 3.801 ( -1.375 -2.520 0.904) 3.010 4.235 ( 12.108 -0.627 -1.576) 12.226 4.364 ( 9.271 -0.682 0.172) 9.298 4.568 ( -7.794 1.147 -0.520) 7.895 4.749 ( -13.976 -6.100 1.544) 15.327 5.884 ( -3.232 2.806 1.055) 4.408 5.969 ( -5.556 16.279 -3.604) 17.574 ======================= Grid point 263 (88/105) ======================= q-point: ( 0.25 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 9.197 3.031 -1.005) 9.736 0.971 ( 0.691 4.104 1.285) 4.356 1.016 ( -0.806 -0.101 -1.046) 1.324 1.452 ( 4.806 -0.229 -0.313) 4.822 1.589 ( 11.772 7.718 -0.340) 14.080 2.016 ( 9.095 -1.113 0.384) 9.171 2.386 ( 7.696 27.945 0.284) 28.987 2.741 ( 1.403 20.476 -0.005) 20.524 3.136 ( 4.937 2.470 -0.212) 5.525 3.280 ( 4.158 4.837 -0.191) 6.381 3.698 ( -3.359 -3.182 -0.195) 4.631 3.778 ( -1.299 -2.918 0.884) 3.314 4.397 ( -5.262 -0.978 0.500) 5.376 4.419 ( -8.228 -1.367 -0.592) 8.362 4.468 ( 5.727 -2.940 -0.602) 6.465 4.581 ( 4.203 -2.364 0.394) 4.838 5.820 ( -3.049 3.360 0.425) 4.557 5.864 ( -4.743 15.391 -1.726) 16.197 ======================= Grid point 264 (89/105) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -0.114 0.220 -0.319) 0.404 0.974 ( -2.035 -2.015 0.383) 2.890 1.112 ( 10.552 6.769 -1.251) 12.599 1.552 ( 4.255 0.416 0.340) 4.289 1.791 ( 8.724 8.482 -0.515) 12.178 2.137 ( 3.072 1.249 0.625) 3.375 2.541 ( 7.113 24.927 -0.139) 25.923 2.778 ( 1.593 21.542 0.124) 21.601 3.222 ( 3.700 3.024 -0.402) 4.795 3.340 ( 2.206 2.851 -0.317) 3.619 3.607 ( -5.169 -2.856 -0.037) 5.905 3.714 ( -5.870 -2.880 0.794) 6.587 4.235 ( -4.035 -5.367 0.338) 6.723 4.339 ( -1.668 0.060 -0.216) 1.683 4.587 ( 4.109 -3.229 -0.615) 5.262 4.669 ( 2.665 0.238 0.103) 2.678 5.762 ( -2.665 4.860 0.283) 5.550 5.780 ( -3.541 13.293 -0.885) 13.785 ======================= Grid point 265 (90/105) ======================= q-point: ( 0.42 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.125 -0.307 -0.415) 0.531 0.929 ( -2.227 -1.866 0.084) 2.907 1.333 ( 10.509 4.969 -0.632) 11.641 1.593 ( -0.791 1.709 0.562) 1.965 1.954 ( 7.437 7.717 -0.380) 10.724 2.151 ( -1.430 3.935 0.476) 4.214 2.661 ( 4.773 23.128 -0.378) 23.618 2.785 ( -1.061 22.396 0.210) 22.422 3.295 ( 3.935 2.657 -0.529) 4.778 3.382 ( 2.086 0.104 -0.171) 2.096 3.513 ( -3.884 -2.473 0.296) 4.614 3.559 ( -8.139 -1.672 0.346) 8.316 4.239 ( 2.883 -5.863 0.173) 6.536 4.326 ( -0.376 -2.652 -0.125) 2.682 4.638 ( 1.341 -1.506 -0.471) 2.071 4.685 ( -0.670 1.275 -0.058) 1.442 5.717 ( -1.624 7.112 0.199) 7.298 5.723 ( -1.996 10.485 -0.364) 10.679 ======================= Grid point 266 (91/105) ======================= q-point: (-0.50 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -1.419 -1.157 -0.219) 1.844 0.891 ( 1.419 -1.157 -0.219) 1.844 1.514 ( -6.861 3.260 0.150) 7.597 1.514 ( 6.861 3.260 0.150) 7.597 2.084 ( -5.111 6.112 0.023) 7.967 2.084 ( 5.111 6.112 0.023) 7.967 2.740 ( -3.135 22.518 -0.110) 22.735 2.740 ( 3.135 22.518 -0.110) 22.735 3.386 ( -4.202 0.413 -0.271) 4.231 3.386 ( 4.202 0.413 -0.271) 4.231 3.457 ( -0.825 -1.284 0.251) 1.546 3.457 ( 0.825 -1.283 0.251) 1.546 4.300 ( -2.404 -5.315 0.052) 5.833 4.300 ( 2.404 -5.315 0.052) 5.833 4.661 ( -1.287 0.815 -0.313) 1.555 4.661 ( 1.287 0.815 -0.313) 1.555 5.701 ( -0.139 8.674 0.004) 8.675 5.701 ( 0.139 8.674 0.004) 8.675 ======================= Grid point 273 (92/105) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 6.200 -3.226) 6.989 0.905 ( 0.000 -5.085 -1.458) 5.290 0.906 ( 0.000 9.943 0.278) 9.947 1.177 ( 0.000 5.115 1.317) 5.282 1.302 ( 0.000 -3.181 -0.287) 3.194 1.384 ( 0.000 -1.849 0.231) 1.864 2.793 ( 0.000 0.353 0.305) 0.466 2.837 ( 0.000 -1.025 -0.270) 1.060 2.840 ( 0.000 28.673 -0.443) 28.676 3.293 ( 0.000 17.731 0.508) 17.738 3.782 ( 0.000 -0.009 -0.532) 0.532 3.825 ( 0.000 -2.065 0.446) 2.113 3.986 ( 0.000 5.030 0.125) 5.031 4.065 ( 0.000 -0.633 -0.106) 0.642 4.816 ( 0.000 5.014 -0.906) 5.095 5.014 ( 0.000 -0.060 1.229) 1.231 5.956 ( 0.000 -2.055 0.960) 2.268 6.270 ( 0.000 -1.106 -1.867) 2.170 ======================= Grid point 274 (93/105) ======================= q-point: ( 0.08 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 5.627 6.062 -2.680) 8.695 0.913 ( 1.892 -3.755 -0.668) 4.257 1.093 ( 14.047 7.500 0.564) 15.934 1.152 ( -0.673 5.213 0.360) 5.269 1.369 ( -1.153 -1.832 0.047) 2.165 1.447 ( 12.310 -2.975 -0.075) 12.665 2.743 ( -1.091 13.828 0.434) 13.878 2.873 ( 2.962 -0.408 -0.038) 2.990 2.962 ( 7.846 14.407 -0.441) 16.411 3.316 ( 2.399 16.360 0.376) 16.539 3.750 ( -2.203 -0.065 -0.324) 2.228 3.795 ( -2.231 -2.009 0.473) 3.039 4.077 ( 7.741 3.943 -0.385) 8.696 4.161 ( 8.393 -0.358 0.082) 8.401 4.761 ( -5.280 4.695 -0.679) 7.098 4.926 ( -8.547 0.032 1.080) 8.615 5.938 ( -1.586 -1.254 0.727) 2.149 6.237 ( -3.090 -0.051 -1.525) 3.446 ======================= Grid point 275 (94/105) ======================= q-point: ( 0.17 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 9.023 4.825 -1.625) 10.360 0.957 ( 1.810 -2.980 0.188) 3.491 1.111 ( -1.305 5.579 0.679) 5.770 1.358 ( 1.138 -2.326 -0.107) 2.592 1.439 ( 16.417 6.961 -0.280) 17.834 1.730 ( 14.311 -2.730 -0.007) 14.569 2.765 ( 3.061 15.664 0.462) 15.967 2.933 ( 2.929 2.432 0.057) 3.808 3.117 ( 7.079 10.910 -0.333) 13.009 3.387 ( 4.076 12.715 0.159) 13.353 3.708 ( -2.133 -0.756 -0.234) 2.275 3.753 ( -1.827 -2.177 0.488) 2.884 4.259 ( 9.574 2.447 -0.728) 9.909 4.362 ( 10.665 0.252 0.250) 10.671 4.618 ( -8.341 3.826 0.002) 9.176 4.689 ( -14.066 0.504 0.484) 14.083 5.900 ( -2.031 0.282 0.370) 2.084 6.157 ( -4.555 2.040 -1.017) 5.094 ======================= Grid point 276 (95/105) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 5.103 1.855 -0.541) 5.457 0.968 ( -0.767 -1.931 0.554) 2.150 1.120 ( 3.385 7.298 -0.208) 8.048 1.423 ( 5.211 -2.439 -0.062) 5.754 1.732 ( 12.140 6.599 -0.229) 13.820 1.985 ( 10.333 -2.004 0.210) 10.528 2.857 ( 5.713 15.486 0.176) 16.507 3.002 ( 4.069 5.475 -0.146) 6.823 3.239 ( 4.929 9.143 -0.215) 10.389 3.452 ( 1.865 9.796 -0.005) 9.972 3.654 ( -3.480 -1.114 -0.227) 3.661 3.720 ( -1.717 -2.691 0.492) 3.231 4.383 ( -11.754 1.685 1.222) 11.937 4.429 ( -0.293 1.025 -1.511) 1.850 4.476 ( -0.838 3.057 0.033) 3.170 4.563 ( 8.384 0.529 0.222) 8.404 5.859 ( -1.960 1.462 0.203) 2.454 6.061 ( -4.845 3.628 -0.762) 6.101 ======================= Grid point 277 (96/105) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.549 0.244 -0.006) 0.601 0.936 ( -2.103 -1.732 0.099) 2.726 1.257 ( 8.876 7.238 -0.622) 11.470 1.540 ( 5.460 -1.682 0.368) 5.725 1.933 ( 8.121 6.112 -0.358) 10.171 2.140 ( 5.021 -0.754 0.445) 5.097 2.980 ( 6.106 15.358 -0.171) 16.528 3.096 ( 4.939 8.020 -0.147) 9.420 3.319 ( 3.160 7.640 -0.176) 8.270 3.458 ( -1.043 8.278 -0.054) 8.344 3.564 ( -5.170 -1.145 -0.071) 5.295 3.653 ( -5.522 -3.029 0.456) 6.314 4.185 ( -5.299 1.090 0.196) 5.413 4.338 ( -3.996 -0.315 -0.162) 4.012 4.582 ( 5.019 2.577 -0.601) 5.674 4.691 ( 4.137 1.897 0.151) 4.553 5.823 ( -1.533 2.097 0.179) 2.604 5.964 ( -4.613 4.140 -0.576) 6.225 ======================= Grid point 278 (97/105) ======================= q-point: ( 0.42 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.596 -0.330 -0.269) 0.733 0.894 ( -1.802 -1.493 -0.213) 2.350 1.437 ( 8.360 5.152 -0.365) 9.827 1.612 ( 1.084 0.025 0.455) 1.176 2.073 ( 5.814 4.691 -0.274) 7.476 2.194 ( 0.529 0.831 0.395) 1.061 3.092 ( 4.903 16.357 -0.308) 17.079 3.182 ( 2.828 12.854 0.206) 13.163 3.371 ( 1.988 5.655 -0.118) 5.995 3.415 ( -2.920 4.764 -0.120) 5.589 3.468 ( -3.650 -1.619 0.155) 3.996 3.526 ( -5.567 -1.573 0.122) 5.786 4.160 ( 1.617 -1.571 0.045) 2.255 4.273 ( -2.867 -2.515 -0.074) 3.814 4.662 ( 3.121 3.737 -0.621) 4.908 4.733 ( 0.262 3.418 -0.168) 3.432 5.804 ( -0.174 2.498 0.160) 2.509 5.879 ( -3.703 3.768 -0.289) 5.291 ======================= Grid point 279 (98/105) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.665 -0.992 -0.372) 1.251 0.868 ( 0.665 -0.992 -0.372) 1.251 1.574 ( -4.689 2.545 0.104) 5.336 1.574 ( 4.689 2.545 0.104) 5.336 2.166 ( -3.197 2.694 0.061) 4.181 2.166 ( 3.197 2.694 0.061) 4.181 3.177 ( -3.136 17.986 0.105) 18.258 3.177 ( 3.136 17.986 0.105) 18.258 3.384 ( -0.489 -0.753 -0.059) 0.900 3.384 ( 0.489 -0.753 -0.059) 0.900 3.450 ( -2.077 1.363 -0.035) 2.484 3.450 ( 2.077 1.363 -0.035) 2.484 4.213 ( -3.055 -3.210 0.037) 4.432 4.213 ( 3.055 -3.210 0.037) 4.432 4.713 ( -1.940 4.271 -0.521) 4.720 4.713 ( 1.940 4.271 -0.521) 4.720 5.821 ( -1.917 3.057 0.012) 3.608 5.821 ( 1.917 3.057 0.012) 3.608 ======================= Grid point 286 (99/105) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 7.694 -3.346) 8.390 0.777 ( 0.000 -7.412 -2.488) 7.818 1.085 ( 0.000 7.798 0.081) 7.798 1.217 ( 0.000 -5.400 -0.038) 5.400 1.270 ( 0.000 4.039 1.384) 4.269 1.338 ( 0.000 -2.779 0.933) 2.932 2.802 ( 0.000 0.591 0.080) 0.597 2.817 ( 0.000 -0.886 -0.094) 0.891 3.297 ( 0.000 16.351 -0.194) 16.352 3.473 ( 0.000 -0.370 0.485) 0.610 3.784 ( 0.000 0.178 -0.061) 0.188 3.793 ( 0.000 -0.980 0.362) 1.044 4.052 ( 0.000 1.620 0.067) 1.621 4.063 ( 0.000 0.112 -0.070) 0.132 4.943 ( 0.000 6.573 -0.152) 6.575 5.026 ( 0.000 -0.852 0.802) 1.170 5.969 ( 0.000 4.875 0.418) 4.893 6.139 ( 0.000 -9.928 0.366) 9.935 ======================= Grid point 287 (100/105) ======================= q-point: ( 0.08 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 4.498 6.898 -2.713) 8.671 0.804 ( 2.889 -6.510 -1.918) 7.376 1.231 ( 6.290 5.291 1.228) 8.311 1.248 ( 5.198 4.104 -0.089) 6.624 1.328 ( 0.173 -1.777 0.676) 1.909 1.372 ( 12.157 -4.385 0.119) 12.924 2.833 ( 2.831 1.428 0.195) 3.177 2.856 ( 3.477 -1.040 0.021) 3.629 3.324 ( 2.560 14.831 -0.228) 15.052 3.483 ( 1.113 -0.210 0.363) 1.189 3.751 ( -2.428 0.160 -0.029) 2.433 3.762 ( -2.300 -1.102 0.313) 2.569 4.138 ( 7.461 2.006 -0.127) 7.727 4.159 ( 8.340 -0.256 0.012) 8.344 4.877 ( -6.311 5.841 -0.070) 8.599 4.944 ( -7.775 -0.201 0.690) 7.809 5.963 ( -0.628 5.010 0.360) 5.062 6.125 ( -1.332 -9.157 0.282) 9.258 ======================= Grid point 288 (101/105) ======================= q-point: ( 0.17 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 6.572 4.719 -1.408) 8.213 0.880 ( 3.860 -4.402 -0.769) 5.905 1.219 ( -0.349 4.853 0.839) 4.938 1.301 ( 0.510 -3.378 0.412) 3.441 1.566 ( 15.720 5.616 -0.115) 16.693 1.663 ( 14.928 -4.037 -0.045) 15.465 2.908 ( 4.517 2.708 0.186) 5.270 2.940 ( 4.643 -0.820 0.041) 4.715 3.390 ( 3.536 11.806 -0.210) 12.326 3.517 ( 2.059 -0.302 0.126) 2.085 3.703 ( -2.312 0.210 -0.025) 2.322 3.718 ( -2.039 -1.278 0.245) 2.419 4.315 ( 9.228 2.659 -0.312) 9.609 4.355 ( 10.056 -1.212 0.062) 10.129 4.707 ( -9.727 4.096 0.133) 10.555 4.735 ( -12.036 1.836 0.386) 12.181 5.944 ( -1.206 5.088 0.230) 5.234 6.087 ( -2.375 -7.357 0.062) 7.731 ======================= Grid point 289 (102/105) ======================= q-point: ( 0.25 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 2.404 1.859 -0.195) 3.045 0.927 ( 0.367 -2.063 0.105) 2.098 1.257 ( 4.637 6.020 0.131) 7.600 1.358 ( 5.196 -4.072 0.101) 6.602 1.849 ( 11.764 5.005 -0.073) 12.785 1.932 ( 11.174 -3.325 0.057) 11.659 3.013 ( 5.862 3.116 -0.075) 6.639 3.043 ( 5.530 -0.088 -0.168) 5.534 3.452 ( 2.436 8.983 -0.137) 9.308 3.550 ( 0.887 -0.483 -0.027) 1.010 3.652 ( -3.059 0.738 -0.048) 3.147 3.677 ( -2.311 -1.638 0.177) 2.839 4.431 ( -6.644 1.785 0.723) 6.917 4.446 ( -4.077 0.183 -0.584) 4.122 4.561 ( 1.035 4.358 -0.042) 4.480 4.596 ( 5.301 1.345 -0.056) 5.469 5.913 ( -1.826 4.662 0.111) 5.008 6.030 ( -3.253 -5.406 -0.165) 6.312 ======================= Grid point 290 (103/105) ======================= q-point: ( 0.33 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -1.185 0.520 0.083) 1.297 0.907 ( -1.772 -1.086 0.014) 2.078 1.389 ( 7.514 5.789 -0.107) 9.486 1.485 ( 6.519 -3.745 0.225) 7.521 2.039 ( 7.192 4.360 -0.074) 8.411 2.107 ( 6.231 -2.484 0.205) 6.711 3.139 ( 6.327 3.014 -0.245) 7.013 3.161 ( 6.059 0.453 -0.257) 6.082 3.487 ( 0.980 6.214 -0.119) 6.292 3.551 ( -0.762 -0.397 -0.039) 0.860 3.572 ( -4.609 1.997 0.030) 5.023 3.608 ( -4.534 -1.127 0.198) 4.676 4.256 ( -6.759 4.315 0.145) 8.020 4.319 ( -5.979 -1.851 -0.024) 6.260 4.669 ( 5.594 4.921 -0.406) 7.462 4.723 ( 5.290 0.155 -0.154) 5.295 5.873 ( -2.065 3.561 0.051) 4.117 5.958 ( -3.762 -3.728 -0.250) 5.302 ======================= Grid point 291 (104/105) ======================= q-point: ( 0.42 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -1.130 0.024 -0.234) 1.155 0.872 ( -1.485 -0.731 -0.324) 1.687 1.530 ( 5.876 3.951 -0.045) 7.081 1.591 ( 3.410 -2.069 0.253) 3.996 2.150 ( 3.959 2.980 -0.018) 4.955 2.191 ( 2.205 -1.119 0.226) 2.483 3.260 ( 5.556 2.728 -0.182) 6.192 3.278 ( 5.291 0.532 -0.076) 5.318 3.458 ( -4.258 0.609 0.076) 4.302 3.481 ( -5.812 -1.086 0.232) 5.917 3.518 ( 0.089 5.936 -0.053) 5.937 3.548 ( -1.112 3.068 -0.010) 3.263 4.173 ( -1.772 2.217 -0.015) 2.838 4.223 ( -3.599 -2.512 -0.023) 4.389 4.760 ( 3.390 4.720 -0.586) 5.841 4.796 ( 1.957 1.565 -0.414) 2.540 5.839 ( -1.033 1.795 0.039) 2.071 5.886 ( -3.174 -2.160 -0.156) 3.842 ======================= Grid point 292 (105/105) ======================= q-point: (-0.50 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -0.181 -0.389 -0.450) 0.622 0.854 ( 0.181 -0.389 -0.450) 0.622 1.610 ( -1.666 0.928 0.097) 1.909 1.610 ( 1.666 0.928 0.097) 1.909 2.201 ( -1.103 0.881 0.117) 1.417 2.201 ( 1.103 0.881 0.117) 1.417 3.364 ( -3.519 0.278 0.015) 3.530 3.364 ( 3.519 0.278 0.015) 3.530 3.375 ( -2.630 1.732 0.205) 3.156 3.375 ( 2.630 1.732 0.205) 3.156 3.529 ( -0.827 4.452 -0.101) 4.530 3.529 ( 0.827 4.452 -0.101) 4.530 4.172 ( -1.417 -0.974 -0.010) 1.719 4.172 ( 1.417 -0.974 -0.010) 1.719 4.805 ( -0.985 3.489 -0.632) 3.680 4.805 ( 0.985 3.489 -0.632) 3.680 5.839 ( -1.212 -0.302 -0.015) 1.249 5.839 ( 1.212 -0.302 -0.015) 1.249 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/9720 10.0 81.914 54.692 6.321 0.000 0.000 0.000 3/9720 20.0 54.441 29.751 2.789 0.000 0.000 0.000 3/9720 30.0 40.386 24.062 1.744 0.000 0.000 0.000 3/9720 40.0 30.637 19.586 1.251 0.000 0.000 0.000 3/9720 50.0 24.270 16.175 0.977 0.000 0.000 0.000 3/9720 60.0 20.008 13.667 0.808 0.000 0.000 0.000 3/9720 70.0 17.015 11.804 0.692 0.000 0.000 0.000 3/9720 80.0 14.812 10.382 0.609 0.000 0.000 0.000 3/9720 90.0 13.125 9.266 0.544 0.000 0.000 0.000 3/9720 100.0 11.792 8.369 0.493 0.000 0.000 0.000 3/9720 110.0 10.711 7.632 0.452 0.000 0.000 0.000 3/9720 120.0 9.816 7.016 0.417 0.000 0.000 0.000 3/9720 130.0 9.062 6.492 0.387 0.000 0.000 0.000 3/9720 140.0 8.417 6.042 0.361 0.000 0.000 0.000 3/9720 150.0 7.860 5.651 0.339 0.000 0.000 0.000 3/9720 160.0 7.373 5.307 0.319 0.000 0.000 0.000 3/9720 170.0 6.944 5.004 0.302 0.000 0.000 0.000 3/9720 180.0 6.562 4.733 0.286 0.000 0.000 0.000 3/9720 190.0 6.221 4.490 0.272 0.000 0.000 0.000 3/9720 200.0 5.913 4.271 0.259 0.000 0.000 0.000 3/9720 210.0 5.635 4.072 0.247 0.000 0.000 0.000 3/9720 220.0 5.383 3.891 0.237 0.000 0.000 0.000 3/9720 230.0 5.152 3.726 0.227 0.000 0.000 0.000 3/9720 240.0 4.940 3.574 0.218 0.000 0.000 0.000 3/9720 250.0 4.745 3.434 0.209 0.000 0.000 0.000 3/9720 260.0 4.565 3.304 0.202 0.000 0.000 0.000 3/9720 270.0 4.398 3.184 0.195 0.000 0.000 0.000 3/9720 280.0 4.243 3.072 0.188 0.000 0.000 0.000 3/9720 290.0 4.099 2.968 0.182 0.000 0.000 0.000 3/9720 300.0 3.964 2.871 0.176 0.000 0.000 0.000 3/9720 310.0 3.837 2.780 0.170 0.000 0.000 0.000 3/9720 320.0 3.719 2.695 0.165 0.000 0.000 0.000 3/9720 330.0 3.608 2.614 0.160 0.000 0.000 0.000 3/9720 340.0 3.503 2.539 0.156 0.000 0.000 0.000 3/9720 350.0 3.404 2.467 0.152 0.000 0.000 0.000 3/9720 360.0 3.311 2.400 0.147 0.000 0.000 0.000 3/9720 370.0 3.222 2.336 0.144 0.000 0.000 0.000 3/9720 380.0 3.139 2.275 0.140 0.000 0.000 0.000 3/9720 390.0 3.059 2.217 0.136 0.000 0.000 0.000 3/9720 400.0 2.983 2.163 0.133 0.000 0.000 0.000 3/9720 410.0 2.911 2.111 0.130 0.000 0.000 0.000 3/9720 420.0 2.843 2.061 0.127 0.000 0.000 0.000 3/9720 430.0 2.778 2.014 0.124 0.000 0.000 0.000 3/9720 440.0 2.715 1.968 0.121 0.000 0.000 0.000 3/9720 450.0 2.655 1.925 0.119 0.000 0.000 0.000 3/9720 460.0 2.598 1.884 0.116 0.000 0.000 0.000 3/9720 470.0 2.544 1.844 0.114 0.000 0.000 0.000 3/9720 480.0 2.491 1.806 0.111 0.000 0.000 0.000 3/9720 490.0 2.441 1.770 0.109 0.000 0.000 0.000 3/9720 500.0 2.393 1.735 0.107 0.000 0.000 0.000 3/9720 510.0 2.346 1.701 0.105 0.000 0.000 0.000 3/9720 520.0 2.301 1.669 0.103 0.000 0.000 0.000 3/9720 530.0 2.258 1.638 0.101 0.000 0.000 0.000 3/9720 540.0 2.217 1.608 0.099 0.000 0.000 0.000 3/9720 550.0 2.177 1.579 0.098 0.000 0.000 0.000 3/9720 560.0 2.139 1.551 0.096 0.000 0.000 0.000 3/9720 570.0 2.101 1.524 0.094 0.000 0.000 0.000 3/9720 580.0 2.065 1.498 0.093 0.000 0.000 0.000 3/9720 590.0 2.031 1.473 0.091 0.000 0.000 0.000 3/9720 600.0 1.997 1.448 0.090 0.000 0.000 0.000 3/9720 610.0 1.965 1.425 0.088 0.000 0.000 0.000 3/9720 620.0 1.933 1.402 0.087 0.000 0.000 0.000 3/9720 630.0 1.903 1.380 0.085 0.000 0.000 0.000 3/9720 640.0 1.873 1.358 0.084 0.000 0.000 0.000 3/9720 650.0 1.845 1.338 0.083 0.000 0.000 0.000 3/9720 660.0 1.817 1.318 0.082 0.000 0.000 0.000 3/9720 670.0 1.790 1.298 0.080 0.000 0.000 0.000 3/9720 680.0 1.764 1.279 0.079 0.000 0.000 0.000 3/9720 690.0 1.739 1.261 0.078 0.000 0.000 0.000 3/9720 700.0 1.714 1.243 0.077 0.000 0.000 0.000 3/9720 710.0 1.690 1.226 0.076 0.000 0.000 0.000 3/9720 720.0 1.667 1.209 0.075 0.000 0.000 0.000 3/9720 730.0 1.644 1.192 0.074 0.000 0.000 0.000 3/9720 740.0 1.622 1.176 0.073 0.000 0.000 0.000 3/9720 750.0 1.601 1.161 0.072 0.000 0.000 0.000 3/9720 760.0 1.580 1.145 0.071 0.000 0.000 0.000 3/9720 770.0 1.559 1.131 0.070 0.000 0.000 0.000 3/9720 780.0 1.540 1.116 0.069 0.000 0.000 0.000 3/9720 790.0 1.520 1.102 0.068 0.000 0.000 0.000 3/9720 800.0 1.501 1.089 0.067 0.000 0.000 0.000 3/9720 810.0 1.483 1.075 0.067 0.000 0.000 0.000 3/9720 820.0 1.465 1.062 0.066 0.000 0.000 0.000 3/9720 830.0 1.447 1.049 0.065 0.000 0.000 0.000 3/9720 840.0 1.430 1.037 0.064 0.000 0.000 0.000 3/9720 850.0 1.414 1.025 0.064 0.000 0.000 0.000 3/9720 860.0 1.397 1.013 0.063 0.000 0.000 0.000 3/9720 870.0 1.381 1.001 0.062 0.000 0.000 0.000 3/9720 880.0 1.366 0.990 0.061 0.000 0.000 0.000 3/9720 890.0 1.351 0.979 0.061 0.000 0.000 0.000 3/9720 900.0 1.336 0.968 0.060 0.000 0.000 0.000 3/9720 910.0 1.321 0.958 0.059 0.000 0.000 0.000 3/9720 920.0 1.307 0.947 0.059 0.000 0.000 0.000 3/9720 930.0 1.293 0.937 0.058 0.000 0.000 0.000 3/9720 940.0 1.279 0.927 0.058 0.000 0.000 0.000 3/9720 950.0 1.266 0.918 0.057 0.000 0.000 0.000 3/9720 960.0 1.253 0.908 0.056 0.000 0.000 0.000 3/9720 970.0 1.240 0.899 0.056 0.000 0.000 0.000 3/9720 980.0 1.227 0.890 0.055 0.000 0.000 0.000 3/9720 990.0 1.215 0.881 0.055 0.000 0.000 0.000 3/9720 1000.0 1.203 0.872 0.054 0.000 0.000 0.000 3/9720 Thermal conductivity related properties were written into "kappa-m1295.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:14:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|